4-[(1R,2S)-2-methylcyclopropyl]butan-2-one

C8H14O — CID 45085231

IUPAC4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
SMILESCC(=O)CC[C@@H]1C[C@@H]1C
InChIInChI=1S/C8H14O/c1-6-5-8(6)4-3-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyCRAVADGLWBJQTO-POYBYMJQSA-N
MW126.20 g/mol
LogP2.01
Rot. Bonds3

About 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one

4-[(1R,2S)-2-methylcyclopropyl]butan-2-one (PubChem CID 45085231) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
PubChem CID45085231
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
SMILESCC(=O)CC[C@@H]1C[C@@H]1C
InChIInChI=1S/C8H14O/c1-6-5-8(6)4-3-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1
InChIKeyCRAVADGLWBJQTO-POYBYMJQSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,4,5-trimethylcyclohexyl)butan-2-one
CID 123855820
trans-(1R,2S)-1-methyl-2-[2-[(1R,2S)-2-methylcyclopropyl]ethyl]cyclopropane
CID 23638911
6-[(2-methylcyclopropyl)methoxy]hexan-2-one
CID 135222353
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
4-[2,4-bis(2-trichlorosilylethyl)cyclopentyl]butan-2-one
CID 162052117
1,5-dimethyl-2-(3-methylbut-3-enyl)-4-propylcyclohexane
CID 123584713
4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
CID 83985982
4-[6-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]butan-2-one
CID 153373674
hexane-2,5-dione
CID 8035
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
4-(4-methyl-1,3-dioxetan-2-yl)butan-2-one
CID 67611031
4-(1-methylaziridin-2-yl)butan-2-one
CID 167665229

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one?
The IUPAC name of 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one (CID 45085231) is 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one.
What is the SMILES notation for 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one?
The canonical SMILES for 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one is CC(=O)CC[C@@H]1C[C@@H]1C.
What is the InChIKey of 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one?
The InChIKey is CRAVADGLWBJQTO-POYBYMJQSA-N. The full InChI is InChI=1S/C8H14O/c1-6-5-8(6)4-3-7(2)9/h6,8H,3-5H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one?
4-[(1R,2S)-2-methylcyclopropyl]butan-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-methylcyclopropyl]butan-2-one is sourced from PubChem (CID 45085231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).