4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one

C10H17BrO — CID 125492862

IUPAC4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one
SMILESCC(=O)CC[C@@H]1[C@H](CBr)C1(C)C
InChIInChI=1S/C10H17BrO/c1-7(12)4-5-8-9(6-11)10(8,2)3/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyAHHVZUZMRZMVFP-BDAKNGLRSA-N
MW233.15 g/mol
LogP3.02
Rot. Bonds4

About 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one

4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one (PubChem CID 125492862) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one
PubChem CID125492862
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one
SMILESCC(=O)CC[C@@H]1[C@H](CBr)C1(C)C
InChIInChI=1S/C10H17BrO/c1-7(12)4-5-8-9(6-11)10(8,2)3/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyAHHVZUZMRZMVFP-BDAKNGLRSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
CID 12835794
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
4-[(1R,3S)-2,2-dichloro-3-hydroxycyclopropyl]butan-2-one
CID 130841191
4-(2,2-dichloro-3-hydroxycyclopropyl)butan-2-one
CID 130143793
4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
CID 102363621
4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
CID 25198005
4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 66790486
4-(3,3-difluorocyclobutyl)butan-2-one
CID 130963893
1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one
CID 130763704
4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one
CID 57469444
4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one
CID 132560967
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one?
The IUPAC name of 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one (CID 125492862) is 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one.
What is the SMILES notation for 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one?
The canonical SMILES for 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one is CC(=O)CC[C@@H]1[C@H](CBr)C1(C)C.
What is the InChIKey of 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one?
The InChIKey is AHHVZUZMRZMVFP-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17BrO/c1-7(12)4-5-8-9(6-11)10(8,2)3/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one?
4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one has a molecular weight of 233.15 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one is sourced from PubChem (CID 125492862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).