1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one

C9H16O2 — CID 11030063

IUPAC1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H]1CO
InChIInChI=1S/C9H16O2/c1-9(2,3)8(11)7-4-6(7)5-10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyBMQUNCVYHJMXJR-RNFRBKRXSA-N
MW156.22 g/mol
LogP1.23
Rot. Bonds2

About 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one

1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one (PubChem CID 11030063) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one
PubChem CID11030063
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H]1CO
InChIInChI=1S/C9H16O2/c1-9(2,3)8(11)7-4-6(7)5-10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyBMQUNCVYHJMXJR-RNFRBKRXSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one (CID 11030063) is 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1C[C@@H]1CO.
What is the InChIKey of 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one?
The InChIKey is BMQUNCVYHJMXJR-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,3)8(11)7-4-6(7)5-10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one?
1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11030063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).