[(Z)-octadec-9-enyl] octadecanoate

C36H70O2 — CID 5367704

IUPAC[(Z)-octadec-9-enyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/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/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-
InChIKeyYYDZACXIVKPEAI-ZPHPHTNESA-N
MW534.95 g/mol
LogP12.83
Rot. Bonds32

About [(Z)-octadec-9-enyl] octadecanoate

[(Z)-octadec-9-enyl] octadecanoate (PubChem CID 5367704) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] octadecanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] octadecanoate
PubChem CID5367704
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name[(Z)-octadec-9-enyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/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/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-
InChIKeyYYDZACXIVKPEAI-ZPHPHTNESA-N
XLogP12.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.83
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] octadecanoate?
The IUPAC name of [(Z)-octadec-9-enyl] octadecanoate (CID 5367704) is [(Z)-octadec-9-enyl] octadecanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] octadecanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] octadecanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] octadecanoate?
The InChIKey is YYDZACXIVKPEAI-ZPHPHTNESA-N. The full InChI is InChI=1S/C36H70O2/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/h17,19H,3-16,18,20-35H2,1-2H3/b19-17-.
What are the key properties of [(Z)-octadec-9-enyl] octadecanoate?
[(Z)-octadec-9-enyl] octadecanoate has a molecular weight of 534.95 g/mol, XLogP of 12.83, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] octadecanoate is sourced from PubChem (CID 5367704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).