4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one

C7H10Cl2O2 — CID 130841191

IUPAC4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one
SMILESCC(=O)CC[C@@H]1[C@H](O)C1(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-4(10)2-3-5-6(11)7(5,8)9/h5-6,11H,2-3H2,1H3/t5-,6+/m1/s1
InChIKeyGNFOPSYALXRKJW-RITPCOANSA-N
MW197.06 g/mol
LogP1.52
Rot. Bonds3

About 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one

4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one (PubChem CID 130841191) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one
PubChem CID130841191
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Name4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one
SMILESCC(=O)CC[C@@H]1[C@H](O)C1(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-4(10)2-3-5-6(11)7(5,8)9/h5-6,11H,2-3H2,1H3/t5-,6+/m1/s1
InChIKeyGNFOPSYALXRKJW-RITPCOANSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dichloro-3-hydroxycyclopropyl)butan-2-one
CID 130143793
4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one
CID 125492862
cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
CID 12835794
4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one
CID 132560967
hexane-2,5-dione
CID 8035
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
CID 25198005
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
CID 11042101
4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one
CID 132560968
4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 66790486
4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
CID 102363621

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one?
The IUPAC name of 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one (CID 130841191) is 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one.
What is the SMILES notation for 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one?
The canonical SMILES for 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one is CC(=O)CC[C@@H]1[C@H](O)C1(Cl)Cl.
What is the InChIKey of 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one?
The InChIKey is GNFOPSYALXRKJW-RITPCOANSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-4(10)2-3-5-6(11)7(5,8)9/h5-6,11H,2-3H2,1H3/t5-,6+/m1/s1.
What are the key properties of 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one?
4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one has a molecular weight of 197.06 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one is sourced from PubChem (CID 130841191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).