4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C16H20O2 — CID 54076048

IUPAC4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(C)(C)C2=O)c(C)c1
InChIInChI=1S/C16H20O2/c1-9-6-10(2)13(11(3)7-9)14-12(17)8-16(4,5)15(14)18/h6-7,14H,8H2,1-5H3
InChIKeyMJSXNOUTVCZQQP-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.26
Rot. Bonds1

About 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 54076048) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID54076048
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(C)(C)C2=O)c(C)c1
InChIInChI=1S/C16H20O2/c1-9-6-10(2)13(11(3)7-9)14-12(17)8-16(4,5)15(14)18/h6-7,14H,8H2,1-5H3
InChIKeyMJSXNOUTVCZQQP-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.26
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 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 54076048) is 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(C)(C)C2=O)c(C)c1.
What is the InChIKey of 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is MJSXNOUTVCZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-9-6-10(2)13(11(3)7-9)14-12(17)8-16(4,5)15(14)18/h6-7,14H,8H2,1-5H3.
What are the key properties of 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 244.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 54076048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).