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
- 22876
- Core Entity Id
- 28613
- Source Entity Count
- 1
- Preferred Name
- Isopropyl linoleate
- Name En
- Pubchem Id
- 5352860
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OC(C)C
- Molecular Formula
- C21H38O2
- Molecular Weight
- 322.5330
- Inchikey
- XEIOPEQGDSYOIH-MURFETPASA-N
- Inchi
- InChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
- Isomeric Smiles
- CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.7515
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isopropyl Linoleate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isopropyl linoleate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopropyl linoleate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Methylethyl-9,12-octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylethyl-9,12-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
22882-95-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
22882-95-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12-Octadecadienoic acid (Z,Z)-, 1-methylethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12-Octadecadienoic acid (Z,Z)-, 1-methylethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ceraphyl IPL
Role
alias
Source
HERB_v2
Preferred
No
Name
Ceraphyl IPL
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 245-289-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 245-289-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropyl linolate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropyl linolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linoleic acid, isopropyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linoleic acid, isopropyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4MW1E9AT4H
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4MW1E9AT4H
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methylethyl-9,12-octadecadienoate22882-95-79,12-Octadecadienoic acid (Z,Z)-, 1-methylethyl esterCeraphyl IPLEINECS 245-289-6Isopropyl linolateLinoleic acid, isopropyl esterUNII-4MW1E9AT4H
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031076
Npass
NPC75423
Tcmid
39813
Pub Chem
5352860
Tcmbank
TCMBANKIN031040
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
Mol Wt
322.533
Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OC(C)C
Mol Log P
6.751500000000007
In Ch Ikey
XEIOPEQGDSYOIH-MURFETPASA-N
Num Hdonors
0
Drug Likeness
0.189
Num Hacceptors
2
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OC(C)C
Herb Alias Names
22882-95-7Ceraphyl IPLIsopropyl linolateLinoleic acid, isopropyl esterLinoleic Acid Isopropyl Ester1-Methylethyl-9,12-octadecadienoate9,12-Octadecadienoic acid (Z,Z)-, 1-methylethyl esterUNII-4MW1E9AT4HEINECS 245-289-6
Molecular Weight
322.5 g/mol
Molecular Formula
C21H38O2
Molecular Formula
C21H38O2
Num Rotatable Bonds
15