(E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol

C21H30O — CID 46202514

IUPAC(E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)(O)c1cc(C)ccc1C
InChIInChI=1S/C21H30O/c1-15-9-10-17(3)19(14-15)21(6,22)13-11-18-16(2)8-7-12-20(18,4)5/h8-11,13-14,18,22H,7,12H2,1-6H3/b13-11+
InChIKeyXGDNJQKZPTUAIN-ACCUITESSA-N
MW298.47 g/mol
LogP5.45
Rot. Bonds3

About (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol

(E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (PubChem CID 46202514) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
PubChem CID46202514
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)(O)c1cc(C)ccc1C
InChIInChI=1S/C21H30O/c1-15-9-10-17(3)19(14-15)21(6,22)13-11-18-16(2)8-7-12-20(18,4)5/h8-11,13-14,18,22H,7,12H2,1-6H3/b13-11+
InChIKeyXGDNJQKZPTUAIN-ACCUITESSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol (CID 46202514) is (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-(2,5-dimethylphenyl)-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)c1cc(C)ccc1C.
What is the InChIKey of (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
The InChIKey is XGDNJQKZPTUAIN-ACCUITESSA-N. The full InChI is InChI=1S/C21H30O/c1-15-9-10-17(3)19(14-15)21(6,22)13-11-18-16(2)8-7-12-20(18,4)5/h8-11,13-14,18,22H,7,12H2,1-6H3/b13-11+.
What are the key properties of (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol?
(E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol has a molecular weight of 298.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dimethylphenyl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol is sourced from PubChem (CID 46202514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).