1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one

C20H24O3 — CID 10519196

IUPAC1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one
SMILESCC(C)C(C(=O)CC(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C20H24O3/c1-14(2)19(20(23)16-11-7-4-8-12-16)18(22)13-17(21)15-9-5-3-6-10-15/h3-12,14,17,19-21,23H,13H2,1-2H3
InChIKeyBVPIYNLRXVQUPA-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.68
Rot. Bonds7

About 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one

1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one (PubChem CID 10519196) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one.

Molecular Properties

Compound Name1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one
PubChem CID10519196
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one
SMILESCC(C)C(C(=O)CC(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C20H24O3/c1-14(2)19(20(23)16-11-7-4-8-12-16)18(22)13-17(21)15-9-5-3-6-10-15/h3-12,14,17,19-21,23H,13H2,1-2H3
InChIKeyBVPIYNLRXVQUPA-UHFFFAOYSA-N
XLogP3.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one
CID 23253184
(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107
(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
CID 139089580
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
CID 62396839
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(1S)-4-methyl-3-methylidene-1-phenylpentan-1-ol
CID 134966288
(3R)-3-(4-fluorophenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11370953
4-methyl-3-phenylpentanoic acid
CID 3249521

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one?
The IUPAC name of 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one (CID 10519196) is 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one.
What is the SMILES notation for 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one?
The canonical SMILES for 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one is CC(C)C(C(=O)CC(O)c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one?
The InChIKey is BVPIYNLRXVQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-14(2)19(20(23)16-11-7-4-8-12-16)18(22)13-17(21)15-9-5-3-6-10-15/h3-12,14,17,19-21,23H,13H2,1-2H3.
What are the key properties of 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one?
1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one has a molecular weight of 312.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one is sourced from PubChem (CID 10519196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).