2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione

C9H12O3 — CID 12546161

IUPAC2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
SMILESCC(=O)CC1(C)C(=O)CCC1=O
InChIInChI=1S/C9H12O3/c1-6(10)5-9(2)7(11)3-4-8(9)12/h3-5H2,1-2H3
InChIKeyNLOWZUTUCRHACT-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.90
Rot. Bonds2

About 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione

2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione (PubChem CID 12546161) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
PubChem CID12546161
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
SMILESCC(=O)CC1(C)C(=O)CCC1=O
InChIInChI=1S/C9H12O3/c1-6(10)5-9(2)7(11)3-4-8(9)12/h3-5H2,1-2H3
InChIKeyNLOWZUTUCRHACT-UHFFFAOYSA-N
XLogP0.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.90
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-ethyl-2-methylcyclopentane-1,3-dione
CID 574386
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one
CID 10900691
1-methyl-1-(3-oxobutyl)-3,4-dihydronaphthalen-2-one
CID 15148757
(2R)-2-ethyl-2-(2-oxopropyl)cyclohexan-1-one
CID 10442347
(6R,7S)-6,7-dimethyl-7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 11075566
2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione
CID 25171983
2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 24807565
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810
2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione
CID 13184068
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one
CID 14111946

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione?
The IUPAC name of 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione (CID 12546161) is 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione is CC(=O)CC1(C)C(=O)CCC1=O.
What is the InChIKey of 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione?
The InChIKey is NLOWZUTUCRHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)5-9(2)7(11)3-4-8(9)12/h3-5H2,1-2H3.
What are the key properties of 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione?
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione is sourced from PubChem (CID 12546161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).