4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione

C22H28O2 — CID 123268351

IUPAC4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(C)c(C2C(=O)C=C(CC3CCCC(C)C3)C2=O)c(C)c1
InChIInChI=1S/C22H28O2/c1-13-6-5-7-17(10-13)11-18-12-19(23)21(22(18)24)20-15(3)8-14(2)9-16(20)4/h8-9,12-13,17,21H,5-7,10-11H2,1-4H3
InChIKeyWQJOEWZKDXEJKT-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.99
Rot. Bonds3

About 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione

4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione (PubChem CID 123268351) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione
PubChem CID123268351
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(C)c(C2C(=O)C=C(CC3CCCC(C)C3)C2=O)c(C)c1
InChIInChI=1S/C22H28O2/c1-13-6-5-7-17(10-13)11-18-12-19(23)21(22(18)24)20-15(3)8-14(2)9-16(20)4/h8-9,12-13,17,21H,5-7,10-11H2,1-4H3
InChIKeyWQJOEWZKDXEJKT-UHFFFAOYSA-N
XLogP4.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione (CID 123268351) is 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione is Cc1cc(C)c(C2C(=O)C=C(CC3CCCC(C)C3)C2=O)c(C)c1.
What is the InChIKey of 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
The InChIKey is WQJOEWZKDXEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-13-6-5-7-17(10-13)11-18-12-19(23)21(22(18)24)20-15(3)8-14(2)9-16(20)4/h8-9,12-13,17,21H,5-7,10-11H2,1-4H3.
What are the key properties of 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione has a molecular weight of 324.46 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylcyclohexyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 123268351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).