2-(2,6-dimethylphenyl)cyclopentane-1,3-dione

C13H14O2 — CID 118714501

IUPAC2-(2,6-dimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cccc(C)c1C1C(=O)CCC1=O
InChIInChI=1S/C13H14O2/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(13)15/h3-5,13H,6-7H2,1-2H3
InChIKeyYTHFKKKMMQEVJZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.32
Rot. Bonds1

About 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione

2-(2,6-dimethylphenyl)cyclopentane-1,3-dione (PubChem CID 118714501) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)cyclopentane-1,3-dione
PubChem CID118714501
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-(2,6-dimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cccc(C)c1C1C(=O)CCC1=O
InChIInChI=1S/C13H14O2/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(13)15/h3-5,13H,6-7H2,1-2H3
InChIKeyYTHFKKKMMQEVJZ-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.32
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 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione (CID 118714501) is 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione is Cc1cccc(C)c1C1C(=O)CCC1=O.
What is the InChIKey of 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is YTHFKKKMMQEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(13)15/h3-5,13H,6-7H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione?
2-(2,6-dimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 202.25 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 118714501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).