tridecyl (E)-octadec-10-enoate

C31H60O2 — CID 21291241

IUPACtridecyl (E)-octadec-10-enoate
SMILESCCCCCCC/C=C/CCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2/h15-16H,3-14,17-30H2,1-2H3/b16-15+
InChIKeySCWZWALUIGAEOI-FOCLMDBBSA-N
MW464.82 g/mol
LogP10.88
Rot. Bonds27

About tridecyl (E)-octadec-10-enoate

tridecyl (E)-octadec-10-enoate (PubChem CID 21291241) has the molecular formula C31H60O2 and a molecular weight of 464.82 g/mol. Its IUPAC name is tridecyl (E)-octadec-10-enoate.

Molecular Properties

Compound Nametridecyl (E)-octadec-10-enoate
PubChem CID21291241
Molecular FormulaC31H60O2
Molecular Weight464.82 g/mol
Exact Mass464.46
IUPAC Nametridecyl (E)-octadec-10-enoate
SMILESCCCCCCC/C=C/CCCCCCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2/h15-16H,3-14,17-30H2,1-2H3/b16-15+
InChIKeySCWZWALUIGAEOI-FOCLMDBBSA-N
XLogP10.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 510.88
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 tridecyl (E)-octadec-10-enoate?
The IUPAC name of tridecyl (E)-octadec-10-enoate (CID 21291241) is tridecyl (E)-octadec-10-enoate.
What is the SMILES notation for tridecyl (E)-octadec-10-enoate?
The canonical SMILES for tridecyl (E)-octadec-10-enoate is CCCCCCC/C=C/CCCCCCCCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl (E)-octadec-10-enoate?
The InChIKey is SCWZWALUIGAEOI-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-14-12-10-8-6-4-2/h15-16H,3-14,17-30H2,1-2H3/b16-15+.
What are the key properties of tridecyl (E)-octadec-10-enoate?
tridecyl (E)-octadec-10-enoate has a molecular weight of 464.82 g/mol, XLogP of 10.88, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl (E)-octadec-10-enoate is sourced from PubChem (CID 21291241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).