Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2905
- Core Entity Id
- 6418
- Source Entity Count
- 1
- Preferred Name
- 2-undecyl acetate
- Name En
- Pubchem Id
- 85789
- Smiles Canonical
- CCCCCCCCCC(C)OC(=O)C
- Molecular Formula
- C13H26O2
- Molecular Weight
- 214.3490
- Inchikey
- HABRKYMFOVMIBP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12(2)15-13(3)14/h12H,4-11H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCC(C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0787
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Undecyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-undecyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-undecyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-undecyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methyldecyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyldecyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
14936-67-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
14936-67-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Undecanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Undecanol, 2-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Undecanol, 2-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Undecanol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2W9934TR9G
Role
alias
Source
HERB_v2
Preferred
No
Name
2W9934TR9G
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-35685
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-35685
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 239-011-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 239-011-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
undecan-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
undecan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methyldecyl acetate14936-67-52-Undecanol acetate2-Undecanol, 2-acetate2-Undecanol, acetate2W9934TR9GAI3-35685EINECS 239-011-2undecan-2-yl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006850
Npass
NPC318459
Tcmid
22209
Pub Chem
85789
Tcmbank
TCMBANKIN000472
Etcm Ingredient
2-Undecyl acetate
Itcmdb Generated
ITX-INGREDIENT-3C590FE6C95D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12(2)15-13(3)14/h12H,4-11H2,1-3H3
Mol Wt
214.349
Smiles
CCCCCCCCCC(C)OC(=O)C
Mol Log P
4.078700000000003
In Ch Ikey
HABRKYMFOVMIBP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.427
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCC(C)OC(=O)C
Canonical Smiles
CCCCCCCCCC(C)OC(=O)C
Herb Alias Names
1-Methyldecyl acetateundecan-2-yl acetate14936-67-52-Undecanol, acetate2-Undecanol acetate2-Undecanol, 2-acetate2W9934TR9GEINECS 239-011-2AI3-35685
Molecular Weight
214.190
Molecular Weight
214.34 g/mol
Molecular Formula
C13H26O2
Molecular Formula
C13H26O2
Molecular Formula
C13H26O2
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.427