(9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid

C24H38O4 — CID 142764708

IUPAC(9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid
SMILESC=C(C)C(=O)OC(CC)(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)O
InChIInChI=1S/C24H38O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(6-2,23(26)27)28-22(25)21(3)4/h7-8,10-11,13-14H,3,5-6,9,12,15-20H2,1-2,4H3,(H,26,27)/b8-7-,11-10-,14-13-
InChIKeyIYZXEQBQDGUQLX-JPFHKJGASA-N
MW390.56 g/mol
LogP6.54
Rot. Bonds16

About (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid

(9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid (PubChem CID 142764708) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid
PubChem CID142764708
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid
SMILESC=C(C)C(=O)OC(CC)(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)O
InChIInChI=1S/C24H38O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(6-2,23(26)27)28-22(25)21(3)4/h7-8,10-11,13-14H,3,5-6,9,12,15-20H2,1-2,4H3,(H,26,27)/b8-7-,11-10-,14-13-
InChIKeyIYZXEQBQDGUQLX-JPFHKJGASA-N
XLogP6.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid with MolForge

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Related Compounds

(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
CID 151809666
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate
CID 91064879
(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
CID 67329691
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(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
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid (CID 142764708) is (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid is C=C(C)C(=O)OC(CC)(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)O.
What is the InChIKey of (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid?
The InChIKey is IYZXEQBQDGUQLX-JPFHKJGASA-N. The full InChI is InChI=1S/C24H38O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(6-2,23(26)27)28-22(25)21(3)4/h7-8,10-11,13-14H,3,5-6,9,12,15-20H2,1-2,4H3,(H,26,27)/b8-7-,11-10-,14-13-.
What are the key properties of (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid?
(9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 142764708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).