[(Z)-hexadec-9-enoyl] hexadec-9-enoate

C32H58O3 — CID 173136221

IUPAC[(Z)-hexadec-9-enoyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C32H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-30H2,1-2H3/b15-13-,16-14?
InChIKeyCKVRUXVDOLZOGR-BORRKUGGSA-N
MW490.81 g/mol
LogP10.57
Rot. Bonds26

About [(Z)-hexadec-9-enoyl] hexadec-9-enoate

[(Z)-hexadec-9-enoyl] hexadec-9-enoate (PubChem CID 173136221) has the molecular formula C32H58O3 and a molecular weight of 490.81 g/mol. Its IUPAC name is [(Z)-hexadec-9-enoyl] hexadec-9-enoate.

Molecular Properties

Compound Name[(Z)-hexadec-9-enoyl] hexadec-9-enoate
PubChem CID173136221
Molecular FormulaC32H58O3
Molecular Weight490.81 g/mol
Exact Mass490.44
IUPAC Name[(Z)-hexadec-9-enoyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C32H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-30H2,1-2H3/b15-13-,16-14?
InChIKeyCKVRUXVDOLZOGR-BORRKUGGSA-N
XLogP10.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
acetyl (Z)-octadec-9-enoate
CID 11174744
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330

Frequently Asked Questions

What is the IUPAC name of [(Z)-hexadec-9-enoyl] hexadec-9-enoate?
The IUPAC name of [(Z)-hexadec-9-enoyl] hexadec-9-enoate (CID 173136221) is [(Z)-hexadec-9-enoyl] hexadec-9-enoate.
What is the SMILES notation for [(Z)-hexadec-9-enoyl] hexadec-9-enoate?
The canonical SMILES for [(Z)-hexadec-9-enoyl] hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCC.
What is the InChIKey of [(Z)-hexadec-9-enoyl] hexadec-9-enoate?
The InChIKey is CKVRUXVDOLZOGR-BORRKUGGSA-N. The full InChI is InChI=1S/C32H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-30H2,1-2H3/b15-13-,16-14?.
What are the key properties of [(Z)-hexadec-9-enoyl] hexadec-9-enoate?
[(Z)-hexadec-9-enoyl] hexadec-9-enoate has a molecular weight of 490.81 g/mol, XLogP of 10.57, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hexadec-9-enoyl] hexadec-9-enoate is sourced from PubChem (CID 173136221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).