1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone

C7H11ClO — CID 45085902

IUPAC1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone
SMILESCC(=O)[C@@H]1[C@H](Cl)C1(C)C
InChIInChI=1S/C7H11ClO/c1-4(9)5-6(8)7(5,2)3/h5-6H,1-3H3/t5-,6+/m1/s1
InChIKeyOOYWIHGGJUKKJR-RITPCOANSA-N
MW146.62 g/mol
LogP1.84
Rot. Bonds1

About 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone

1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone (PubChem CID 45085902) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone
PubChem CID45085902
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone
SMILESCC(=O)[C@@H]1[C@H](Cl)C1(C)C
InChIInChI=1S/C7H11ClO/c1-4(9)5-6(8)7(5,2)3/h5-6H,1-3H3/t5-,6+/m1/s1
InChIKeyOOYWIHGGJUKKJR-RITPCOANSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone?
The IUPAC name of 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone (CID 45085902) is 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone.
What is the SMILES notation for 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone?
The canonical SMILES for 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone is CC(=O)[C@@H]1[C@H](Cl)C1(C)C.
What is the InChIKey of 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone?
The InChIKey is OOYWIHGGJUKKJR-RITPCOANSA-N. The full InChI is InChI=1S/C7H11ClO/c1-4(9)5-6(8)7(5,2)3/h5-6H,1-3H3/t5-,6+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone?
1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone has a molecular weight of 146.62 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone is sourced from PubChem (CID 45085902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).