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

Muskone
CID 10947
6,10,14-Trimethyl-2-pentadecanone
CID 10408
2-Heptylcyclopentanone
CID 8710
2-Heptanone, 4,6-dimethyl-
CID 89180
3-Methyl-2,4-nonanedione
CID 529481
6,10-Dimethylundecan-2-one
CID 95495
2,6,8-Trimethyl-4-nonanone
CID 61057
3-Methyl-4-octanone
CID 4075149
Cyclohexyl methyl ketone
CID 13207
5-Methyl-2-octanone
CID 42802
2-Hexylcyclopentanone
CID 114454
Ketone
CID 110392

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).