2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione

C12H18O3 — CID 52950248

IUPAC2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(C(C)C)CC1=O
InChIInChI=1S/C12H18O3/c1-4-9(13)12-10(14)5-8(7(2)3)6-11(12)15/h7-8,12H,4-6H2,1-3H3
InChIKeyXFHORTHHWXLEIT-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.79
Rot. Bonds3

About 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione

2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione (PubChem CID 52950248) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione
PubChem CID52950248
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(C(C)C)CC1=O
InChIInChI=1S/C12H18O3/c1-4-9(13)12-10(14)5-8(7(2)3)6-11(12)15/h7-8,12H,4-6H2,1-3H3
InChIKeyXFHORTHHWXLEIT-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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

5-(2-methylsulfanylpropyl)-2-propanoylcyclohexane-1,3-dione
CID 70441172
2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione
CID 175109833
5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione
CID 54203960
2-ethyl-4-propan-2-ylcyclopentan-1-one
CID 154713281
5-propanoylcyclohexane-1,3-dione
CID 159256323
2-butanoylcyclopentane-1,3-dione
CID 18504539
1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one
CID 177140669
2-chloro-1-(4-propan-2-ylcyclohexyl)ethanone
CID 13192855
3-methyl-1-(4-propan-2-ylcyclohexyl)pentan-1-one
CID 65424663
2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
CID 71320662
(3-oxo-5-propan-2-ylcyclohexen-1-yl)boronic acid
CID 131847662
5-[3-chloro-6-(difluoromethoxy)-2,4-dimethylphenyl]-2-propanoylcyclohexane-1,3-dione
CID 54008979

Frequently Asked Questions

What is the IUPAC name of 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione?
The IUPAC name of 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione (CID 52950248) is 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione is CCC(=O)C1C(=O)CC(C(C)C)CC1=O.
What is the InChIKey of 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione?
The InChIKey is XFHORTHHWXLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-9(13)12-10(14)5-8(7(2)3)6-11(12)15/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione?
2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 52950248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).