(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one

C10H18O2 — CID 167352172

IUPAC(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C[C@H](O)C1CC1
InChIInChI=1S/C10H18O2/c1-10(2,3)9(12)6-8(11)7-4-5-7/h7-8,11H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyGCGJUYIRAYAAGU-QMMMGPOBSA-N
MW170.25 g/mol
LogP1.76
Rot. Bonds3

About (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one

(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one (PubChem CID 167352172) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one
PubChem CID167352172
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C[C@H](O)C1CC1
InChIInChI=1S/C10H18O2/c1-10(2,3)9(12)6-8(11)7-4-5-7/h7-8,11H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyGCGJUYIRAYAAGU-QMMMGPOBSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one?
The IUPAC name of (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one (CID 167352172) is (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one.
What is the SMILES notation for (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one?
The canonical SMILES for (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C[C@H](O)C1CC1.
What is the InChIKey of (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one?
The InChIKey is GCGJUYIRAYAAGU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O2/c1-10(2,3)9(12)6-8(11)7-4-5-7/h7-8,11H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one?
(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one has a molecular weight of 170.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one is sourced from PubChem (CID 167352172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).