IngredientID 17283

Dimethyl camphorate

C12H20O4

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17283
Core Entity Id: 22379
Source Entity Count: 1
Preferred Name: Dimethyl camphorate
Name En
Pubchem Id: 348846
Smiles Canonical: CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C
Molecular Formula: C12H20O4
Molecular Weight: 228.2880
Inchikey: JTQKJWYDOXYYBH-UHFFFAOYSA-N
Inchi: InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3
Isomeric Smiles: CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C
Cas Id
Ob Score
Mol Logp: 1.7749
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.6760
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Dimethyl Camphorate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dimethyl camphorate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dimethyl camphorate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dimethyl camphorate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dimethyl camphorate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid dimethyl ester

Role

alias

Source

TCMBank

Preferred

Name

1,2,2-trimethyl-cyclopentane-1,3-dicarboxylic acid dimethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

1,2,2-trimethyl-cyclopentane-1,3-dicarboxylic acid dimethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, dimethyl ester

Role

alias

Source

TCMBank

Preferred

Name

1,3-dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate

Role

alias

Source

TCMBank

Preferred

Name

15797-21-4

Role

alias

Source

TCMBank

Preferred

Name

15797-21-4

Role

alias

Source

itcmdb_public

Preferred

Name

15797-21-4

Role

alias

Source

HERB_v2

Preferred

Name

7282-27-1

Role

alias

Source

itcmdb_public

Preferred

Name

7282-27-1

Role

alias

Source

TCMBank

Preferred

Name

7282-27-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1L8A9U

Role

alias

Source

TCMBank

Preferred

Name

AK210647

Role

alias

Source

TCMBank

Preferred

Name

AKOS000267969

Role

alias

Source

TCMBank

Preferred

Name

AKOS016038829

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:229104

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229104

Role

alias

Source

itcmdb_public

Preferred

Name

CTK6I9813

Role

alias

Source

TCMBank

Preferred

Name

Camphoric acid, dimethyl ester

Role

alias

Source

TCMBank

Preferred

Name

Camphoric acid, dimethyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Camphoric acid, dimethyl ester

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00325043

Role

alias

Source

TCMBank

Preferred

Name

DTXSID00325043

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00325043

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl camphorate

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl camphorate #

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl camphorate #

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl ester of camphoric acid

Role

alias

Source

TCMBank

Preferred

Name

Dimethyl ester of camphoric acid

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl ester of camphoric acid

Role

alias

Source

HERB_v2

Preferred

Name

JTQKJWYDOXYYBH-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

MCULE-9394158015

Role

alias

Source

TCMBank

Preferred

Name

MolPort-000-474-182

Role

alias

Source

TCMBank

Preferred

Name

NSC-408336

Role

alias

Source

TCMBank

Preferred

Name

SBB038033

Role

alias

Source

TCMBank

Preferred

Name

ST50109313

Role

alias

Source

TCMBank

Preferred

Name

ZX-AL000045

Role

alias

Source

TCMBank

Preferred

Name

ZX-AT025278

Role

alias

Source

TCMBank

Preferred

Name

dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate

Role

alias

Source

HERB_v2

Preferred

Name

dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate

Role

alias

Source

TCMBank

Preferred

Name

dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl 3-(methoxycarbonyl)-2,2,3-trimethylcyclopentanecarboxylate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid dimethyl ester1,2,2-trimethyl-cyclopentane-1,3-dicarboxylic acid dimethyl ester1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, dimethyl ester1,3-dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate15797-21-47282-27-1AC1L8A9UAK210647AKOS000267969AKOS016038829CHEBI:229104CTK6I9813Camphoric acid, dimethyl esterDTXSID00325043Dimethyl camphorate #Dimethyl ester of camphoric acidJTQKJWYDOXYYBH-UHFFFAOYSA-NMCULE-9394158015MolPort-000-474-182NSC-408336SBB038033ST50109313ZX-AL000045ZX-AT025278dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylatemethyl 3-(methoxycarbonyl)-2,2,3-trimethylcyclopentanecarboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024060

Npass

NPC151498

Tcmid

6329

Sym Map

SMIT15161

Pub Chem

348846

Tcmbank

TCMBANKIN009562

Etcm Ingredient

Dimethyl camphorate

Itcmdb Generated

ITX-INGREDIENT-50C63F7FEB67

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3

Mol Wt

228.288

Smiles

CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C

Mol Log P

1.7749

Version

v1,v2

In Ch Ikey

JTQKJWYDOXYYBH-UHFFFAOYSA-N

Suppress

Num Hdonors

Drug Likeness

0.676

Num Hacceptors

Isomeric Smiles

CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C

Canonical Smiles

CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C

Herb Alias Names

7282-27-1dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate15797-21-41,2,2-trimethyl-cyclopentane-1,3-dicarboxylic acid dimethyl esterCamphoric acid, dimethyl esterDimethyl camphorate #Dimethyl ester of camphoric acidDTXSID00325043CHEBI:229104

Molecular Weight

228.140

Molecular Weight

228.28 g/mol

Molecule Formula

C12H20O4

Molecular Formula

C12H20O4

Molecular Formula

C12H20O4

Molecular Formula

C12H20O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.061

Quantitative Estimate Of Drug Likeness（Qed）

0.676