3-(4-methylbenzoyl)cyclohexane-1,2-dione

C14H14O3 — CID 104539655

IUPAC3-(4-methylbenzoyl)cyclohexane-1,2-dione
SMILESCc1ccc(C(=O)C2CCCC(=O)C2=O)cc1
InChIInChI=1S/C14H14O3/c1-9-5-7-10(8-6-9)13(16)11-3-2-4-12(15)14(11)17/h5-8,11H,2-4H2,1H3
InChIKeyFRIZVILWJLERJT-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.12
Rot. Bonds2

About 3-(4-methylbenzoyl)cyclohexane-1,2-dione

3-(4-methylbenzoyl)cyclohexane-1,2-dione (PubChem CID 104539655) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(4-methylbenzoyl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name3-(4-methylbenzoyl)cyclohexane-1,2-dione
PubChem CID104539655
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-(4-methylbenzoyl)cyclohexane-1,2-dione
SMILESCc1ccc(C(=O)C2CCCC(=O)C2=O)cc1
InChIInChI=1S/C14H14O3/c1-9-5-7-10(8-6-9)13(16)11-3-2-4-12(15)14(11)17/h5-8,11H,2-4H2,1H3
InChIKeyFRIZVILWJLERJT-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylbenzoyl)cyclopentan-1-one
CID 79639548
5-(4-methylbenzoyl)pyrrolidin-2-one
CID 86062507
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
2,3-dihydro-1H-inden-1-yl-(4-methylphenyl)methanone
CID 65408196
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610
(4-methylphenyl)-(oxetan-2-yl)methanone
CID 144956572
2-(4-tert-butylbenzoyl)cyclohexan-1-one
CID 67133289
(3S)-3-(4-methylbenzoyl)piperazin-2-one
CID 29320831
1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
CID 53312619
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
(5-hydroxycyclopenten-1-yl)-(4-methylphenyl)methanone
CID 11586475

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylbenzoyl)cyclohexane-1,2-dione?
The IUPAC name of 3-(4-methylbenzoyl)cyclohexane-1,2-dione (CID 104539655) is 3-(4-methylbenzoyl)cyclohexane-1,2-dione.
What is the SMILES notation for 3-(4-methylbenzoyl)cyclohexane-1,2-dione?
The canonical SMILES for 3-(4-methylbenzoyl)cyclohexane-1,2-dione is Cc1ccc(C(=O)C2CCCC(=O)C2=O)cc1.
What is the InChIKey of 3-(4-methylbenzoyl)cyclohexane-1,2-dione?
The InChIKey is FRIZVILWJLERJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-5-7-10(8-6-9)13(16)11-3-2-4-12(15)14(11)17/h5-8,11H,2-4H2,1H3.
What are the key properties of 3-(4-methylbenzoyl)cyclohexane-1,2-dione?
3-(4-methylbenzoyl)cyclohexane-1,2-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 3-(4-methylbenzoyl)cyclohexane-1,2-dione is sourced from PubChem (CID 104539655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).