4-hydroxy-4-methyl-6-phenylhexan-3-one

C13H18O2 — CID 145233910

IUPAC4-hydroxy-4-methyl-6-phenylhexan-3-one
SMILESCCC(=O)C(C)(O)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-12(14)13(2,15)10-9-11-7-5-4-6-8-11/h4-8,15H,3,9-10H2,1-2H3
InChIKeyBRTYGRDHFSNEET-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.35
Rot. Bonds5

About 4-hydroxy-4-methyl-6-phenylhexan-3-one

4-hydroxy-4-methyl-6-phenylhexan-3-one (PubChem CID 145233910) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-6-phenylhexan-3-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-6-phenylhexan-3-one
PubChem CID145233910
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name4-hydroxy-4-methyl-6-phenylhexan-3-one
SMILESCCC(=O)C(C)(O)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-12(14)13(2,15)10-9-11-7-5-4-6-8-11/h4-8,15H,3,9-10H2,1-2H3
InChIKeyBRTYGRDHFSNEET-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340
4-hydroxy-4-(2-phenylethyl)hex-5-en-3-one
CID 145233908
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2-phenylethanol;propanoic acid
CID 70495468
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
3-methylpentan-3-ol;2-methyl-4-phenylbutan-2-ol
CID 69277375
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-6-phenylhexan-3-one?
The IUPAC name of 4-hydroxy-4-methyl-6-phenylhexan-3-one (CID 145233910) is 4-hydroxy-4-methyl-6-phenylhexan-3-one.
What is the SMILES notation for 4-hydroxy-4-methyl-6-phenylhexan-3-one?
The canonical SMILES for 4-hydroxy-4-methyl-6-phenylhexan-3-one is CCC(=O)C(C)(O)CCc1ccccc1.
What is the InChIKey of 4-hydroxy-4-methyl-6-phenylhexan-3-one?
The InChIKey is BRTYGRDHFSNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-12(14)13(2,15)10-9-11-7-5-4-6-8-11/h4-8,15H,3,9-10H2,1-2H3.
What are the key properties of 4-hydroxy-4-methyl-6-phenylhexan-3-one?
4-hydroxy-4-methyl-6-phenylhexan-3-one has a molecular weight of 206.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-6-phenylhexan-3-one is sourced from PubChem (CID 145233910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).