(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid

C24H40O4 — CID 151809666

IUPAC(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
SMILESC=CC(=O)OC(CCC)(CCCCCC/C=C\C/C=C\CCCCC)C(=O)O
InChIInChI=1S/C24H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(20-5-2,23(26)27)28-22(25)6-3/h6,10-11,13-14H,3-5,7-9,12,15-21H2,1-2H3,(H,26,27)/b11-10-,14-13-
InChIKeySAINCQNFCQTBOF-XVTLYKPTSA-N
MW392.58 g/mol
LogP6.76
Rot. Bonds18

About (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid

(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid (PubChem CID 151809666) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
PubChem CID151809666
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
SMILESC=CC(=O)OC(CCC)(CCCCCC/C=C\C/C=C\CCCCC)C(=O)O
InChIInChI=1S/C24H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(20-5-2,23(26)27)28-22(25)6-3/h6,10-11,13-14H,3-5,7-9,12,15-21H2,1-2H3,(H,26,27)/b11-10-,14-13-
InChIKeySAINCQNFCQTBOF-XVTLYKPTSA-N
XLogP6.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.76
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)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid with MolForge

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Related Compounds

[(Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoyl] (Z)-2-prop-2-enoyloxy-2-propylhexadec-9-enoate
CID 150391863
3-carbamoylpentadecan-3-yl prop-2-enoate
CID 141278138
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
2-acetyloxy-2-propyloctanoic acid
CID 175290994
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
(9Z,12Z,15Z)-2-ethyl-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoic acid
CID 142764708
[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
CID 87390525
tetradec-1-enyl prop-2-enoate
CID 140580779
(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
CID 67329691
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid (CID 151809666) is (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid is C=CC(=O)OC(CCC)(CCCCCC/C=C\C/C=C\CCCCC)C(=O)O.
What is the InChIKey of (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid?
The InChIKey is SAINCQNFCQTBOF-XVTLYKPTSA-N. The full InChI is InChI=1S/C24H40O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(20-5-2,23(26)27)28-22(25)6-3/h6,10-11,13-14H,3-5,7-9,12,15-21H2,1-2H3,(H,26,27)/b11-10-,14-13-.
What are the key properties of (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid?
(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid has a molecular weight of 392.58 g/mol, XLogP of 6.76, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid is sourced from PubChem (CID 151809666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).