2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione

C12H18O3 — CID 13184068

IUPAC2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione
SMILESCC(=O)CC(C)C1(C)C(=O)CCCC1=O
InChIInChI=1S/C12H18O3/c1-8(7-9(2)13)12(3)10(14)5-4-6-11(12)15/h8H,4-7H2,1-3H3
InChIKeyAUFIAORMGXKHSM-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.93
Rot. Bonds3

About 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione

2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione (PubChem CID 13184068) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione
PubChem CID13184068
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione
SMILESCC(=O)CC(C)C1(C)C(=O)CCCC1=O
InChIInChI=1S/C12H18O3/c1-8(7-9(2)13)12(3)10(14)5-4-6-11(12)15/h8H,4-7H2,1-3H3
InChIKeyAUFIAORMGXKHSM-UHFFFAOYSA-N
XLogP1.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.93
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-(1-methyl-2,6-dioxocyclohexyl)propanoate
CID 57373667
tert-butyl (1R)-2-oxo-1-(4-oxopentan-2-yl)cyclopentane-1-carboxylate
CID 11230967
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
cyclohexanone;4-methylpentan-2-one
CID 22995271
2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione
CID 125484295
CID 174098586
CID 174098586
4-[(6R)-1,2,2,3,6-pentamethylcyclohexyl]pentan-2-one
CID 156791302
2-acetyl-2-chlorocyclohexane-1,3-dione
CID 13483316
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
(2S)-6-(iodomethyl)-2,5,5-trimethyl-2-[(2R)-4-oxopentan-2-yl]cyclohexan-1-one
CID 129233624
sodium;2,2-dimethylcyclohexane-1,3-dione;hydride
CID 173462219
(4S)-4-methylhexan-2-one;pyrrolidin-2-one
CID 142272502

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione (CID 13184068) is 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione is CC(=O)CC(C)C1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione?
The InChIKey is AUFIAORMGXKHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(7-9(2)13)12(3)10(14)5-4-6-11(12)15/h8H,4-7H2,1-3H3.
What are the key properties of 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione?
2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 13184068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).