[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate

C33H60O2 — CID 88826725

IUPAC[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C33H60O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,30,32H,3-10,12,14-16,19-29,31H2,1-2H3/b13-11-,18-17-,32-30+
InChIKeyVLRKLPRFPCFSGX-WMKKISHPSA-N
MW488.84 g/mol
LogP11.56
Rot. Bonds27

About [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate

[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 88826725) has the molecular formula C33H60O2 and a molecular weight of 488.84 g/mol. Its IUPAC name is [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID88826725
Molecular FormulaC33H60O2
Molecular Weight488.84 g/mol
Exact Mass488.46
IUPAC Name[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C33H60O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,30,32H,3-10,12,14-16,19-29,31H2,1-2H3/b13-11-,18-17-,32-30+
InChIKeyVLRKLPRFPCFSGX-WMKKISHPSA-N
XLogP11.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
undec-1-enyl pentanoate
CID 150139235
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
hex-1-enyl hexanoate
CID 54423513
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
pent-1-enyl hexanoate
CID 54364167

Frequently Asked Questions

What is the IUPAC name of [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 88826725) is [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O/C=C/CCCCCCCCCCCCC.
What is the InChIKey of [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is VLRKLPRFPCFSGX-WMKKISHPSA-N. The full InChI is InChI=1S/C33H60O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,30,32H,3-10,12,14-16,19-29,31H2,1-2H3/b13-11-,18-17-,32-30+.
What are the key properties of [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 488.84 g/mol, XLogP of 11.56, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 88826725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).