[(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate

C36H66O2 — CID 6436476

IUPAC[(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20H,3-11,13,15-16,21-35H2,1-2H3/b14-12-,19-17-,20-18-
InChIKeyHCWKYEAMGMQHRV-RQOIEFAZSA-N
MW530.92 g/mol
LogP12.38
Rot. Bonds30

About [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate

[(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 6436476) has the molecular formula C36H66O2 and a molecular weight of 530.92 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID6436476
Molecular FormulaC36H66O2
Molecular Weight530.92 g/mol
Exact Mass530.51
IUPAC Name[(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20H,3-11,13,15-16,21-35H2,1-2H3/b14-12-,19-17-,20-18-
InChIKeyHCWKYEAMGMQHRV-RQOIEFAZSA-N
XLogP12.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.92
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 6436476) is [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is HCWKYEAMGMQHRV-RQOIEFAZSA-N. The full InChI is InChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20H,3-11,13,15-16,21-35H2,1-2H3/b14-12-,19-17-,20-18-.
What are the key properties of [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 530.92 g/mol, XLogP of 12.38, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 6436476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).