(E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol

C23H34O — CID 46202512

IUPAC(E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34O/c1-17-9-8-15-22(5,6)20(17)14-16-23(7,24)19-12-10-18(11-13-19)21(2,3)4/h9-14,16,20,24H,8,15H2,1-7H3/b16-14+
InChIKeyQJUKQGRCPPAPND-JQIJEIRASA-N
MW326.52 g/mol
LogP6.13
Rot. Bonds3

About (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol

(E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (PubChem CID 46202512) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
PubChem CID46202512
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name(E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34O/c1-17-9-8-15-22(5,6)20(17)14-16-23(7,24)19-12-10-18(11-13-19)21(2,3)4/h9-14,16,20,24H,8,15H2,1-7H3/b16-14+
InChIKeyQJUKQGRCPPAPND-JQIJEIRASA-N
XLogP6.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol 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 (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (CID 46202512) is (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol is CC1=CCCC(C)(C)C1/C=C/C(C)(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The InChIKey is QJUKQGRCPPAPND-JQIJEIRASA-N. The full InChI is InChI=1S/C23H34O/c1-17-9-8-15-22(5,6)20(17)14-16-23(7,24)19-12-10-18(11-13-19)21(2,3)4/h9-14,16,20,24H,8,15H2,1-7H3/b16-14+.
What are the key properties of (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
(E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol has a molecular weight of 326.52 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-tert-butylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol is sourced from PubChem (CID 46202512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).