carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C19H30O4 — CID 174605194

IUPACcarboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)O
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-
InChIKeyJOTQECQPMURMHR-PDBXOOCHSA-N
MW322.45 g/mol
LogP5.80
Rot. Bonds13

About carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 174605194) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Namecarboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID174605194
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namecarboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)O
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-
InChIKeyJOTQECQPMURMHR-PDBXOOCHSA-N
XLogP5.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
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

[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
CID 174823698
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl dodeca-6,9-dienoate
CID 123311078
henicosa-15,18-dienoic acid
CID 169277369
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668

Frequently Asked Questions

What is the IUPAC name of carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 174605194) is carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(=O)O.
What is the InChIKey of carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is JOTQECQPMURMHR-PDBXOOCHSA-N. The full InChI is InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-.
What are the key properties of carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 322.45 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 174605194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).