(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid

C25H36O3 — CID 155024023

IUPAC(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid
SMILESCOc1ccc(/C=C(\CCC(C)CCC=C(C)CCC=C(C)C)C(=O)O)cc1
InChIInChI=1S/C25H36O3/c1-19(2)8-6-9-20(3)10-7-11-21(4)12-15-23(25(26)27)18-22-13-16-24(28-5)17-14-22/h8,10,13-14,16-18,21H,6-7,9,11-12,15H2,1-5H3,(H,26,27)/b20-10?,23-18+
InChIKeyJTAMZMJVJMNATI-OCXZQTGESA-N
MW384.56 g/mol
LogP7.05
Rot. Bonds12

About (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid

(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid (PubChem CID 155024023) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid
PubChem CID155024023
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid
SMILESCOc1ccc(/C=C(\CCC(C)CCC=C(C)CCC=C(C)C)C(=O)O)cc1
InChIInChI=1S/C25H36O3/c1-19(2)8-6-9-20(3)10-7-11-21(4)12-15-23(25(26)27)18-22-13-16-24(28-5)17-14-22/h8,10,13-14,16-18,21H,6-7,9,11-12,15H2,1-5H3,(H,26,27)/b20-10?,23-18+
InChIKeyJTAMZMJVJMNATI-OCXZQTGESA-N
XLogP7.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxyphenyl)methylidene]-8-methylnonanoic acid
CID 67747447
(Z)-10-hydroxy-1-(4-methoxyphenyl)-4,8-dimethyldec-4-en-1-one
CID 140821197
(4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoic acid
CID 10518482
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 5373772
2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phenazine
CID 5281992
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
CID 139698175
(6E,10E,14E,18E,22E,26Z,30E,34E,38E,42E,46Z,50E,54E,58E,62E,66E,70E,74Z)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
CID 11818896
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-henicosaen-1-ol
CID 139698181
2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 73443899

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid?
The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid (CID 155024023) is (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid.
What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid?
The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid is COc1ccc(/C=C(\CCC(C)CCC=C(C)CCC=C(C)C)C(=O)O)cc1.
What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid?
The InChIKey is JTAMZMJVJMNATI-OCXZQTGESA-N. The full InChI is InChI=1S/C25H36O3/c1-19(2)8-6-9-20(3)10-7-11-21(4)12-15-23(25(26)27)18-22-13-16-24(28-5)17-14-22/h8,10,13-14,16-18,21H,6-7,9,11-12,15H2,1-5H3,(H,26,27)/b20-10?,23-18+.
What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid?
(2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid has a molecular weight of 384.56 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxyphenyl)methylidene]-5,9,13-trimethyltetradeca-8,12-dienoic acid is sourced from PubChem (CID 155024023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).