(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one

C16H24O2 — CID 23253184

IUPAC(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)[C@H](C(C)C)C(O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-11(2)10-14(17)15(12(3)4)16(18)13-8-6-5-7-9-13/h5-9,11-12,15-16,18H,10H2,1-4H3/t15-,16?/m0/s1
InChIKeyJJTPARUKSREZQV-VYRBHSGPSA-N
MW248.37 g/mol
LogP3.61
Rot. Bonds6

About (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one

(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one (PubChem CID 23253184) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one
PubChem CID23253184
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one
SMILESCC(C)CC(=O)[C@H](C(C)C)C(O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-11(2)10-14(17)15(12(3)4)16(18)13-8-6-5-7-9-13/h5-9,11-12,15-16,18H,10H2,1-4H3/t15-,16?/m0/s1
InChIKeyJJTPARUKSREZQV-VYRBHSGPSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one
CID 10519196
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
CID 62396839
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
4-methyl-3-phenylpentanoic acid
CID 3249521
(2R,3S)-2-[(R)-hydroxy(phenyl)methyl]-4-iodo-3-methyl-1-phenylbutan-1-one
CID 102014027
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
benzene;2-phenylethane-1,1,2-triol
CID 174439943
1,2-diphenylethane-1,2-diol
CID 159073808
(1R,2R)-4-methyl-1,2-diphenylpentan-1-ol
CID 6976778
(3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one
CID 11043342

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one?
The IUPAC name of (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one (CID 23253184) is (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one.
What is the SMILES notation for (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one?
The canonical SMILES for (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one is CC(C)CC(=O)[C@H](C(C)C)C(O)c1ccccc1.
What is the InChIKey of (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one?
The InChIKey is JJTPARUKSREZQV-VYRBHSGPSA-N. The full InChI is InChI=1S/C16H24O2/c1-11(2)10-14(17)15(12(3)4)16(18)13-8-6-5-7-9-13/h5-9,11-12,15-16,18H,10H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one?
(3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one has a molecular weight of 248.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[hydroxy(phenyl)methyl]-2,6-dimethylheptan-4-one is sourced from PubChem (CID 23253184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).