(2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one

C13H18O2 — CID 50901484

IUPAC(2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one
SMILESCC(C)CC(=O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyXPMYTBIJWHMOIJ-ZDUSSCGKSA-N
MW206.28 g/mol
LogP2.21
Rot. Bonds5

About (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one

(2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one (PubChem CID 50901484) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one
PubChem CID50901484
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one
SMILESCC(C)CC(=O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyXPMYTBIJWHMOIJ-ZDUSSCGKSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one?
The IUPAC name of (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one (CID 50901484) is (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one.
What is the SMILES notation for (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one?
The canonical SMILES for (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one is CC(C)CC(=O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one?
The InChIKey is XPMYTBIJWHMOIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one?
(2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-5-methyl-1-phenylhexan-3-one is sourced from PubChem (CID 50901484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).