2-(2-methylbenzoyl)cyclohexane-1,3-dione

C14H14O3 — CID 14301714

IUPAC2-(2-methylbenzoyl)cyclohexane-1,3-dione
SMILESCc1ccccc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C14H14O3/c1-9-5-2-3-6-10(9)14(17)13-11(15)7-4-8-12(13)16/h2-3,5-6,13H,4,7-8H2,1H3
InChIKeyZGPNNJNODAAWSM-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.12
Rot. Bonds2

About 2-(2-methylbenzoyl)cyclohexane-1,3-dione

2-(2-methylbenzoyl)cyclohexane-1,3-dione (PubChem CID 14301714) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(2-methylbenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-methylbenzoyl)cyclohexane-1,3-dione
PubChem CID14301714
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name2-(2-methylbenzoyl)cyclohexane-1,3-dione
SMILESCc1ccccc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C14H14O3/c1-9-5-2-3-6-10(9)14(17)13-11(15)7-4-8-12(13)16/h2-3,5-6,13H,4,7-8H2,1H3
InChIKeyZGPNNJNODAAWSM-UHFFFAOYSA-N
XLogP2.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
2-(2-fluorobenzoyl)cyclopentane-1,3-dione
CID 125483362
2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763
cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722414
cis-(1R,2S)-2-(2-methylbenzoyl)cyclopentane-1-carboxylic acid
CID 24722312
2-(6-methyl-3-oxo-2-phenylpyridazine-4-carbonyl)cyclohexane-1,3-dione
CID 86709264
2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione
CID 22498045
(3-methylcyclohexyl)-(2-methylphenyl)methanone
CID 54592977
(2,2-dimethylcyclohexyl)-(2-methylphenyl)methanone
CID 107186637
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
(4-ethylcyclohexyl)-(2-methylphenyl)methanone
CID 64774174

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-methylbenzoyl)cyclohexane-1,3-dione (CID 14301714) is 2-(2-methylbenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-methylbenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-methylbenzoyl)cyclohexane-1,3-dione is Cc1ccccc1C(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-(2-methylbenzoyl)cyclohexane-1,3-dione?
The InChIKey is ZGPNNJNODAAWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-5-2-3-6-10(9)14(17)13-11(15)7-4-8-12(13)16/h2-3,5-6,13H,4,7-8H2,1H3.
What are the key properties of 2-(2-methylbenzoyl)cyclohexane-1,3-dione?
2-(2-methylbenzoyl)cyclohexane-1,3-dione has a molecular weight of 230.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 14301714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).