5-(2,6-dimethylphenyl)cyclohexane-1,3-dione

C14H16O2 — CID 52939086

IUPAC5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cccc(C)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H16O2/c1-9-4-3-5-10(2)14(9)11-6-12(15)8-13(16)7-11/h3-5,11H,6-8H2,1-2H3
InChIKeyYBWQRPSSVLQIRT-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.71
Rot. Bonds1

About 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione

5-(2,6-dimethylphenyl)cyclohexane-1,3-dione (PubChem CID 52939086) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
PubChem CID52939086
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cccc(C)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H16O2/c1-9-4-3-5-10(2)14(9)11-6-12(15)8-13(16)7-11/h3-5,11H,6-8H2,1-2H3
InChIKeyYBWQRPSSVLQIRT-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chloro-6-methylphenyl)cyclohexane-1,3-dione
CID 143450624
3-(2,6-dimethylphenyl)cyclohexan-1-one
CID 24723962
5-(3-bromo-2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 71410268
5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione
CID 71410239
2-cyclopropyl-3-methylbenzenethiol
CID 174690891
CID 70907515
CID 70907515
5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
CID 54045031
5-(2-methoxy-3,4,5,6-tetramethylphenyl)cyclohexane-1,3-dione
CID 71410244
5-(4-cyclopropylphenyl)cyclohexane-1,3-dione
CID 81339773
5-(4-phenylphenyl)cyclohexane-1,3-dione
CID 53427253
(1aR,6aR)-2-methyl-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 99642443
(3S)-3-(2,6-dimethylphenyl)pyrrolidine
CID 93478436

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione (CID 52939086) is 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione is Cc1cccc(C)c1C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is YBWQRPSSVLQIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-4-3-5-10(2)14(9)11-6-12(15)8-13(16)7-11/h3-5,11H,6-8H2,1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
5-(2,6-dimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 216.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52939086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).