octadecyl (Z)-hexadec-9-enoate

C34H66O2 — CID 5365187

IUPACoctadecyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-33H2,1-2H3/b16-14-
InChIKeyOVIHKESDPWIFII-PEZBUJJGSA-N
MW506.90 g/mol
LogP12.05
Rot. Bonds30

About octadecyl (Z)-hexadec-9-enoate

octadecyl (Z)-hexadec-9-enoate (PubChem CID 5365187) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is octadecyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Nameoctadecyl (Z)-hexadec-9-enoate
PubChem CID5365187
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Nameoctadecyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-33H2,1-2H3/b16-14-
InChIKeyOVIHKESDPWIFII-PEZBUJJGSA-N
XLogP12.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 512.05
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 octadecyl (Z)-hexadec-9-enoate?
The IUPAC name of octadecyl (Z)-hexadec-9-enoate (CID 5365187) is octadecyl (Z)-hexadec-9-enoate.
What is the SMILES notation for octadecyl (Z)-hexadec-9-enoate?
The canonical SMILES for octadecyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl (Z)-hexadec-9-enoate?
The InChIKey is OVIHKESDPWIFII-PEZBUJJGSA-N. The full InChI is InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-33H2,1-2H3/b16-14-.
What are the key properties of octadecyl (Z)-hexadec-9-enoate?
octadecyl (Z)-hexadec-9-enoate has a molecular weight of 506.90 g/mol, XLogP of 12.05, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 5365187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).