1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione

C12H18O2 — CID 165483919

IUPAC1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione
SMILESCC(C(=O)C1CC1)C(=O)C1CC1(C)C
InChIInChI=1S/C12H18O2/c1-7(10(13)8-4-5-8)11(14)9-6-12(9,2)3/h7-9H,4-6H2,1-3H3
InChIKeyCNRCHFMTLBSNHI-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.22
Rot. Bonds4

About 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione

1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione (PubChem CID 165483919) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione
PubChem CID165483919
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione
SMILESCC(C(=O)C1CC1)C(=O)C1CC1(C)C
InChIInChI=1S/C12H18O2/c1-7(10(13)8-4-5-8)11(14)9-6-12(9,2)3/h7-9H,4-6H2,1-3H3
InChIKeyCNRCHFMTLBSNHI-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2,2-dimethylcyclopropyl]-2-methylpropan-1-one
CID 90129359
1,3-di(cyclobutyl)-2-methylpropane-1,3-dione
CID 165484396
1-cyclopropyl-2,4-dimethylpentane-1,3-dione
CID 64920290
(2S)-1-cyclopropyl-2-hydroxypropan-1-one
CID 124679592
propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 22239176
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
(2S)-2-amino-1-cyclopropyl-3-methylbutan-1-one
CID 59677798
ethyl 4-cyclopropyl-3-methyl-2,4-dioxobutanoate
CID 64919879
(2R)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
CID 107000447
1-cyclopropyl-2-methylbut-3-en-1-one
CID 15467074
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
(4-chloropiperidin-1-yl)-(2,2-dimethylcyclopropyl)methanone
CID 107003166

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione (CID 165483919) is 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione is CC(C(=O)C1CC1)C(=O)C1CC1(C)C.
What is the InChIKey of 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione?
The InChIKey is CNRCHFMTLBSNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(10(13)8-4-5-8)11(14)9-6-12(9,2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione?
1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione has a molecular weight of 194.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2,2-dimethylcyclopropyl)-2-methylpropane-1,3-dione is sourced from PubChem (CID 165483919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).