hexadecyl (9Z,12Z)-octadeca-9,12-dienoate

C34H64O2 — CID 6436521

IUPAChexadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3/b13-11-,19-17-
InChIKeyMJCPRFASSBVGQD-OHNCOSGTSA-N
MW504.88 g/mol
LogP11.82
Rot. Bonds29

About hexadecyl (9Z,12Z)-octadeca-9,12-dienoate

hexadecyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 6436521) has the molecular formula C34H64O2 and a molecular weight of 504.88 g/mol. Its IUPAC name is hexadecyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namehexadecyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID6436521
Molecular FormulaC34H64O2
Molecular Weight504.88 g/mol
Exact Mass504.49
IUPAC Namehexadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3/b13-11-,19-17-
InChIKeyMJCPRFASSBVGQD-OHNCOSGTSA-N
XLogP11.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.88
LogP ≤ 511.82
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

tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337

Frequently Asked Questions

What is the IUPAC name of hexadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of hexadecyl (9Z,12Z)-octadeca-9,12-dienoate (CID 6436521) is hexadecyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for hexadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for hexadecyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is MJCPRFASSBVGQD-OHNCOSGTSA-N. The full InChI is InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3/b13-11-,19-17-.
What are the key properties of hexadecyl (9Z,12Z)-octadeca-9,12-dienoate?
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 504.88 g/mol, XLogP of 11.82, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 6436521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).