Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36103
- Core Entity Id
- 43320
- Source Entity Count
- 1
- Preferred Name
- Undecyl acetate
- Name En
- Pubchem Id
- 15605
- Smiles Canonical
- CCCCCCCCCCCOC(=O)C
- Molecular Formula
- C13H26O2
- Molecular Weight
- 214.3490
- Inchikey
- CKQGCFFDQIFZFA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCOC(=O)C
- Cas Id
- 1731-81-3
- Ob Score
- 19.9219
- Mol Logp
- 4.0803
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Undecyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Undecyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Undecyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Undecyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Undecanol, 1-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Undecanol, 1-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Undecanol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Undecanol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1731-81-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1731-81-3
Role
alias
Source
HERB_v2
Preferred
No
Name
70Z4PZ8M0S
Role
alias
Source
HERB_v2
Preferred
No
Name
70Z4PZ8M0S
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid undecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid undecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNDECYLACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNDECYLACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecanyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecanyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecyl alcohol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecyl alcohol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Undecyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Undecyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Undecanol, 1-acetate1-Undecanol, acetate1731-81-370Z4PZ8M0SAcetic acid undecyl esterUNDECYLACETATEUndecanyl acetateUndecyl alcohol, acetaten-Undecyl acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
1731-81-3
Herb
HBIN037591HBIN047542
Npass
NPC168435
Tcmid
22208
Tcmsp
MOL005829
Sym Map
SMIT07532SMIT18133
Pub Chem
15605
Tcmbank
TCMBANKIN061181
Etcm Ingredient
Undecyl acetate
Itcmdb Generated
ITX-INGREDIENT-5CBCDF872517
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3
Mol Wt
214.349
Cas Id
1731-81-3
Smiles
CCCCCCCCCCCOC(=O)C
Mol Log P
4.080300000000003
Version
v1,v2
In Ch Ikey
CKQGCFFDQIFZFA-UHFFFAOYSA-N
Ob Score
19.92186519.9218653319.922
Suppress
0
Num Hdonors
0
Drug Likeness
0.404
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCOC(=O)C
Molecule Weight
214.39
Canonical Smiles
CCCCCCCCCCCOC(=O)C
Herb Alias Names
1731-81-3Undecanyl acetate1-Undecanol, acetate1-Undecanol, 1-acetaten-Undecyl acetateUNDECYLACETATEUndecyl alcohol, acetateAcetic acid undecyl ester70Z4PZ8M0S
Molecular Weight
214.190
Molecular Weight
214.34
Molecular Formula
C13H26O2
Molecular Formula
C13H26O2
Molecular Formula
C13H26O2
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.404