octyl (E)-icos-9-enoate

C28H54O2 — CID 44611210

IUPACoctyl (E)-icos-9-enoate
SMILESCCCCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h16-17H,3-15,18-27H2,1-2H3/b17-16+
InChIKeyWZEJKBCCAOQTJK-WUKNDPDISA-N
MW422.74 g/mol
LogP9.71
Rot. Bonds24

About octyl (E)-icos-9-enoate

octyl (E)-icos-9-enoate (PubChem CID 44611210) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is octyl (E)-icos-9-enoate.

Molecular Properties

Compound Nameoctyl (E)-icos-9-enoate
PubChem CID44611210
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Nameoctyl (E)-icos-9-enoate
SMILESCCCCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h16-17H,3-15,18-27H2,1-2H3/b17-16+
InChIKeyWZEJKBCCAOQTJK-WUKNDPDISA-N
XLogP9.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.71
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'}

Analyze octyl (E)-icos-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 octyl (E)-icos-9-enoate?
The IUPAC name of octyl (E)-icos-9-enoate (CID 44611210) is octyl (E)-icos-9-enoate.
What is the SMILES notation for octyl (E)-icos-9-enoate?
The canonical SMILES for octyl (E)-icos-9-enoate is CCCCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl (E)-icos-9-enoate?
The InChIKey is WZEJKBCCAOQTJK-WUKNDPDISA-N. The full InChI is InChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h16-17H,3-15,18-27H2,1-2H3/b17-16+.
What are the key properties of octyl (E)-icos-9-enoate?
octyl (E)-icos-9-enoate has a molecular weight of 422.74 g/mol, XLogP of 9.71, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-icos-9-enoate is sourced from PubChem (CID 44611210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).