octadecyl (Z)-octadec-9-enoate

C36H70O2 — CID 5365194

IUPACoctadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
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/h18,20H,3-17,19,21-35H2,1-2H3/b20-18-
InChIKeyWRPMUZXHQKAAIC-ZZEZOPTASA-N
MW534.95 g/mol
LogP12.83
Rot. Bonds32

About octadecyl (Z)-octadec-9-enoate

octadecyl (Z)-octadec-9-enoate (PubChem CID 5365194) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is octadecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameoctadecyl (Z)-octadec-9-enoate
PubChem CID5365194
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Nameoctadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
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/h18,20H,3-17,19,21-35H2,1-2H3/b20-18-
InChIKeyWRPMUZXHQKAAIC-ZZEZOPTASA-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 octadecyl (Z)-octadec-9-enoate?
The IUPAC name of octadecyl (Z)-octadec-9-enoate (CID 5365194) is octadecyl (Z)-octadec-9-enoate.
What is the SMILES notation for octadecyl (Z)-octadec-9-enoate?
The canonical SMILES for octadecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl (Z)-octadec-9-enoate?
The InChIKey is WRPMUZXHQKAAIC-ZZEZOPTASA-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/h18,20H,3-17,19,21-35H2,1-2H3/b20-18-.
What are the key properties of octadecyl (Z)-octadec-9-enoate?
octadecyl (Z)-octadec-9-enoate 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 octadecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5365194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).