[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate

C36H62O4 — CID 168953151

IUPAC[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C36H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2/h5,7,10-11,13-14,23,27,34,37H,3-4,6,8-9,12,15-22,24-26,28-33H2,1-2H3/b7-5-,11-10-,14-13-,27-23-
InChIKeyXFJAJRKYVNNQJU-SVXZZJEASA-N
MW558.89 g/mol
LogP10.65
Rot. Bonds28

About [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate

[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate (PubChem CID 168953151) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
PubChem CID168953151
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C36H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2/h5,7,10-11,13-14,23,27,34,37H,3-4,6,8-9,12,15-22,24-26,28-33H2,1-2H3/b7-5-,11-10-,14-13-,27-23-
InChIKeyXFJAJRKYVNNQJU-SVXZZJEASA-N
XLogP10.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173004932
acetic acid;decanoyl (9Z,12Z)-octadeca-9,12-dienoate;hexadecanoic acid;(Z,12R)-12-hydroxyoctadec-9-enoic acid;8-methylnonanoic acid;octanoic acid
CID 173457225
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
CID 154102065
2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 46831420
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate (CID 168953151) is [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC.
What is the InChIKey of [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate?
The InChIKey is XFJAJRKYVNNQJU-SVXZZJEASA-N. The full InChI is InChI=1S/C36H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-24-28-32-35(38)40-36(39)33-29-25-22-19-18-20-23-27-31-34(37)30-26-8-6-4-2/h5,7,10-11,13-14,23,27,34,37H,3-4,6,8-9,12,15-22,24-26,28-33H2,1-2H3/b7-5-,11-10-,14-13-,27-23-.
What are the key properties of [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate?
[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate has a molecular weight of 558.89 g/mol, XLogP of 10.65, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 168953151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).