(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid

C24H34O2 — CID 18705081

IUPAC(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
SMILESCC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H34O2/c1-9-18(12-10-11-17(2)13-22(25)26)19-14-20(23(3,4)5)16-21(15-19)24(6,7)8/h10-16H,9H2,1-8H3,(H,25,26)/b11-10+,17-13+,18-12-
InChIKeyWIRGRVWHLYEWKI-ISRUEKLASA-N
MW354.53 g/mol
LogP6.66
Rot. Bonds5

About (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid

(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid (PubChem CID 18705081) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
PubChem CID18705081
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
SMILESCC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H34O2/c1-9-18(12-10-11-17(2)13-22(25)26)19-14-20(23(3,4)5)16-21(15-19)24(6,7)8/h10-16H,9H2,1-8H3,(H,25,26)/b11-10+,17-13+,18-12-
InChIKeyWIRGRVWHLYEWKI-ISRUEKLASA-N
XLogP6.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid (CID 18705081) is (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid is CC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid?
The InChIKey is WIRGRVWHLYEWKI-ISRUEKLASA-N. The full InChI is InChI=1S/C24H34O2/c1-9-18(12-10-11-17(2)13-22(25)26)19-14-20(23(3,4)5)16-21(15-19)24(6,7)8/h10-16H,9H2,1-8H3,(H,25,26)/b11-10+,17-13+,18-12-.
What are the key properties of (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid?
(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid has a molecular weight of 354.53 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid is sourced from PubChem (CID 18705081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).