[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate

C32H60O2 — CID 91750325

IUPAC[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12,16-17H,3-9,11,13-15,18-31H2,1-2H3/b12-10-,17-16+
InChIKeyZUZGVCIXPQMGTF-OLRLHGROSA-N
MW476.83 g/mol
LogP11.04
Rot. Bonds27

About [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate

[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate (PubChem CID 91750325) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
PubChem CID91750325
Molecular FormulaC32H60O2
Molecular Weight476.83 g/mol
Exact Mass476.46
IUPAC Name[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12,16-17H,3-9,11,13-15,18-31H2,1-2H3/b12-10-,17-16+
InChIKeyZUZGVCIXPQMGTF-OLRLHGROSA-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

hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate?
The IUPAC name of [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate (CID 91750325) is [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate.
What is the SMILES notation for [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate?
The canonical SMILES for [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate?
The InChIKey is ZUZGVCIXPQMGTF-OLRLHGROSA-N. The full InChI is InChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12,16-17H,3-9,11,13-15,18-31H2,1-2H3/b12-10-,17-16+.
What are the key properties of [(E)-octadec-9-enyl] (Z)-tetradec-9-enoate?
[(E)-octadec-9-enyl] (Z)-tetradec-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)-octadec-9-enyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 91750325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).