(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol

C39H74O3 — CID 140658654

IUPAC(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C(O)CO
InChIInChI=1S/C39H74O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42,38(41)37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38,40-42H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-
InChIKeyOPKUILLIXBPMNM-LTEAFHAISA-N
MW591.02 g/mol
LogP11.70
Rot. Bonds33

About (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol

(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol (PubChem CID 140658654) has the molecular formula C39H74O3 and a molecular weight of 591.02 g/mol. Its IUPAC name is (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol.

Molecular Properties

Compound Name(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
PubChem CID140658654
Molecular FormulaC39H74O3
Molecular Weight591.02 g/mol
Exact Mass590.56
IUPAC Name(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C(O)CO
InChIInChI=1S/C39H74O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42,38(41)37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38,40-42H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-
InChIKeyOPKUILLIXBPMNM-LTEAFHAISA-N
XLogP11.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.02
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol with MolForge

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Related Compounds

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9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
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(6Z,9Z)-nonadeca-6,9-diene
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(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
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(6Z,9Z)-17,17-dimethyloctadeca-6,9-diene
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pentadeca-6,9-dien-1-ol
CID 548865
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CID 129115258

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol?
The IUPAC name of (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol (CID 140658654) is (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol.
What is the SMILES notation for (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol?
The canonical SMILES for (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\CCCCCCCC)C(O)CO.
What is the InChIKey of (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol?
The InChIKey is OPKUILLIXBPMNM-LTEAFHAISA-N. The full InChI is InChI=1S/C39H74O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42,38(41)37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38,40-42H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-.
What are the key properties of (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol?
(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol has a molecular weight of 591.02 g/mol, XLogP of 11.70, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol is sourced from PubChem (CID 140658654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).