Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13204
- Core Entity Id
- 17845
- Source Entity Count
- 1
- Preferred Name
- Butanedioic acid,methyl-,bis(1-methylpropyl)ester
- Name En
- Pubchem Id
- 575332
- Smiles Canonical
- CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
- Molecular Formula
- C13H24O4
- Molecular Weight
- 244.3310
- Inchikey
- YJJLDYAUGTVVPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3
- Isomeric Smiles
- CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 2.6960
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butanedioic acid , methyl-,bis(1-methylpropyl)ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butanedioic acid,methyl-,bis(1-methylpropyl)ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butanedioic acid,methyl-,bis(1-methylpropyl)ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
butanedioic acid,methyl-,bis(1-methylpropyl)ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methylbutanedioic acid bis(1-methylpropyl) ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutanedioic acid bis(1-methylpropyl) ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
57983-31-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
57983-31-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedioic acid, methyl-, bis(1-methylpropyl) ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanedioic acid, methyl-, bis(1-methylpropyl) ester
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-303596
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-303596
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di(sec-butyl) 2-methylsuccinate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di(sec-butyl) 2-methylsuccinate #
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12526883
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12526883
Role
alias
Source
HERB_v2
Preferred
No
Name
YJJLDYAUGTVVPM-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
YJJLDYAUGTVVPM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
di(s-butyl) 2-methylsuccinate
Role
alias
Source
HERB_v2
Preferred
No
Name
di(s-butyl) 2-methylsuccinate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Butanedioic acid , methyl-,bis(1-methylpropyl)ester2-Methylbutanedioic acid bis(1-methylpropyl) ester57983-31-0Butanedioic acid, methyl-, bis(1-methylpropyl) esterDB-303596Di(sec-butyl) 2-methylsuccinate #SCHEMBL12526883YJJLDYAUGTVVPM-UHFFFAOYSA-Ndi(s-butyl) 2-methylsuccinate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019070
Npass
NPC148236
Tcmid
40842
Pub Chem
575332
Tcmbank
TCMBANKIN022810
Etcm Ingredient
butanedioic acid,methyl-,bis(1-methylpropyl)ester
Itcmdb Generated
ITX-INGREDIENT-83F45084A382
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3
Mol Wt
244.331
Smiles
CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
Mol Log P
2.696000000000001
In Ch Ikey
YJJLDYAUGTVVPM-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.646
Num Hacceptors
4
Isomeric Smiles
CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
Canonical Smiles
CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
Herb Alias Names
57983-31-02-Methylbutanedioic acid bis(1-methylpropyl) esterdi(s-butyl) 2-methylsuccinateButanedioic acid, methyl-, bis(1-methylpropyl) esterSCHEMBL12526883YJJLDYAUGTVVPM-UHFFFAOYSA-NDi(sec-butyl) 2-methylsuccinate #DB-303596
Molecular Weight
230.150
Molecular Weight
244.33 g/mol
Molecular Formula
C12H22O4
Molecular Formula
C13H24O4
Molecular Formula
C13H24O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.429
Quantitative Estimate Of Drug Likeness（Qed）
0.630