propyl (9Z,12Z)-hexadeca-9,12-dienoate

C19H34O2 — CID 91694369

IUPACpropyl (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC
InChIInChI=1S/C19H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h6-7,9-10H,3-5,8,11-18H2,1-2H3/b7-6-,10-9-
InChIKeyZWJZACIXBOTFLS-HZJYTTRNSA-N
MW294.48 g/mol
LogP5.97
Rot. Bonds14

About propyl (9Z,12Z)-hexadeca-9,12-dienoate

propyl (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 91694369) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is propyl (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

Compound Namepropyl (9Z,12Z)-hexadeca-9,12-dienoate
PubChem CID91694369
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namepropyl (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC
InChIInChI=1S/C19H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h6-7,9-10H,3-5,8,11-18H2,1-2H3/b7-6-,10-9-
InChIKeyZWJZACIXBOTFLS-HZJYTTRNSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.97
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

propyl icosa-8,11,14-trienoate
CID 54202296
propyl (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl octadec-12-enoate
CID 123380222
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
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

Frequently Asked Questions

What is the IUPAC name of propyl (9Z,12Z)-hexadeca-9,12-dienoate?
The IUPAC name of propyl (9Z,12Z)-hexadeca-9,12-dienoate (CID 91694369) is propyl (9Z,12Z)-hexadeca-9,12-dienoate.
What is the SMILES notation for propyl (9Z,12Z)-hexadeca-9,12-dienoate?
The canonical SMILES for propyl (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCCC.
What is the InChIKey of propyl (9Z,12Z)-hexadeca-9,12-dienoate?
The InChIKey is ZWJZACIXBOTFLS-HZJYTTRNSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18-4-2/h6-7,9-10H,3-5,8,11-18H2,1-2H3/b7-6-,10-9-.
What are the key properties of propyl (9Z,12Z)-hexadeca-9,12-dienoate?
propyl (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 91694369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).