pentadecyl (Z)-octadec-9-enoate

C33H64O2 — CID 54604301

IUPACpentadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-32H2,1-2H3/b18-17-
InChIKeyMAVCJDUAVYOJHJ-ZCXUNETKSA-N
MW492.87 g/mol
LogP11.66
Rot. Bonds29

About pentadecyl (Z)-octadec-9-enoate

pentadecyl (Z)-octadec-9-enoate (PubChem CID 54604301) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is pentadecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namepentadecyl (Z)-octadec-9-enoate
PubChem CID54604301
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Namepentadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-32H2,1-2H3/b18-17-
InChIKeyMAVCJDUAVYOJHJ-ZCXUNETKSA-N
XLogP11.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 511.66
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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Related Compounds

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of pentadecyl (Z)-octadec-9-enoate?
The IUPAC name of pentadecyl (Z)-octadec-9-enoate (CID 54604301) is pentadecyl (Z)-octadec-9-enoate.
What is the SMILES notation for pentadecyl (Z)-octadec-9-enoate?
The canonical SMILES for pentadecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl (Z)-octadec-9-enoate?
The InChIKey is MAVCJDUAVYOJHJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18H,3-16,19-32H2,1-2H3/b18-17-.
What are the key properties of pentadecyl (Z)-octadec-9-enoate?
pentadecyl (Z)-octadec-9-enoate has a molecular weight of 492.87 g/mol, XLogP of 11.66, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 54604301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).