[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate

C32H60O2 — CID 5364639

IUPAC[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCC
InChIInChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-31H2,1-2H3/b15-13+,16-14+
InChIKeyPKUDBCXTPWBBHG-WXUKJITCSA-N
MW476.83 g/mol
LogP11.04
Rot. Bonds27

About [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate

[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate (PubChem CID 5364639) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate.

Molecular Properties

Compound Name[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
PubChem CID5364639
Molecular FormulaC32H60O2
Molecular Weight476.83 g/mol
Exact Mass476.46
IUPAC Name[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCC
InChIInChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-31H2,1-2H3/b15-13+,16-14+
InChIKeyPKUDBCXTPWBBHG-WXUKJITCSA-N
XLogP11.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 511.04
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
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241

Frequently Asked Questions

What is the IUPAC name of [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate?
The IUPAC name of [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate (CID 5364639) is [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate.
What is the SMILES notation for [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate?
The canonical SMILES for [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate is CCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCC.
What is the InChIKey of [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate?
The InChIKey is PKUDBCXTPWBBHG-WXUKJITCSA-N. The full InChI is InChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-31H2,1-2H3/b15-13+,16-14+.
What are the key properties of [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate?
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate has a molecular weight of 476.83 g/mol, XLogP of 11.04, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hexadec-9-enyl] (E)-hexadec-9-enoate is sourced from PubChem (CID 5364639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).