(1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one

C13H18O2 — CID 12036149

IUPAC(1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1
InChIKeyLXPTZDCZHVGGBU-NSHDSACASA-N
MW206.28 g/mol
LogP2.73
Rot. Bonds3

About (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one

(1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one (PubChem CID 12036149) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
PubChem CID12036149
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
SMILESCC(C)(C)C(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1
InChIKeyLXPTZDCZHVGGBU-NSHDSACASA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The IUPAC name of (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one (CID 12036149) is (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one.
What is the SMILES notation for (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The canonical SMILES for (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one is CC(C)(C)C(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
The InChIKey is LXPTZDCZHVGGBU-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one?
(1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one is sourced from PubChem (CID 12036149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).