1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one

C12H22O2 — CID 13461989

IUPAC1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one
SMILESCC(=O)CC1C(CC(C)(C)O)C1(C)C
InChIInChI=1S/C12H22O2/c1-8(13)6-9-10(12(9,4)5)7-11(2,3)14/h9-10,14H,6-7H2,1-5H3
InChIKeyRBSRWOMOTVFTMM-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.40
Rot. Bonds4

About 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one

1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one (PubChem CID 13461989) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one
PubChem CID13461989
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one
SMILESCC(=O)CC1C(CC(C)(C)O)C1(C)C
InChIInChI=1S/C12H22O2/c1-8(13)6-9-10(12(9,4)5)7-11(2,3)14/h9-10,14H,6-7H2,1-5H3
InChIKeyRBSRWOMOTVFTMM-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetaldehyde
CID 10888310
methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736113
1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one
CID 130763704
4-hydroxy-4-methylpentan-2-one
CID 87257073
1-[3-[(E)-2-methoxyethenyl]-2,2-dimethylcyclopropyl]propan-2-one
CID 23451681
[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate
CID 11052913
2-(2-hydroxy-2-methylpropyl)-1-methylcyclopropan-1-ol
CID 15327064
4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
CID 102363621
4-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67188865
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one
CID 174392366

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one?
The IUPAC name of 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one (CID 13461989) is 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one.
What is the SMILES notation for 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one?
The canonical SMILES for 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one is CC(=O)CC1C(CC(C)(C)O)C1(C)C.
What is the InChIKey of 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one?
The InChIKey is RBSRWOMOTVFTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(13)6-9-10(12(9,4)5)7-11(2,3)14/h9-10,14H,6-7H2,1-5H3.
What are the key properties of 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one?
1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one is sourced from PubChem (CID 13461989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).