(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one

C16H24O2 — CID 102384202

IUPAC(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
SMILESCCCCCCC(=O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-3-4-5-9-12-15(17)13(2)16(18)14-10-7-6-8-11-14/h6-8,10-11,13,16,18H,3-5,9,12H2,1-2H3/t13-,16+/m1/s1
InChIKeyWJCVNXKBWMBOOB-CJNGLKHVSA-N
MW248.37 g/mol
LogP3.90
Rot. Bonds8

About (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one

(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one (PubChem CID 102384202) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one.

Molecular Properties

Compound Name(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
PubChem CID102384202
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
SMILESCCCCCCC(=O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-3-4-5-9-12-15(17)13(2)16(18)14-10-7-6-8-11-14/h6-8,10-11,13,16,18H,3-5,9,12H2,1-2H3/t13-,16+/m1/s1
InChIKeyWJCVNXKBWMBOOB-CJNGLKHVSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-1-hydroxy-2-(iodomethyl)-1-phenyloctan-3-one
CID 101050082
1-chloro-1-phenyldecan-2-one
CID 81235866
1-chloro-1-phenylnonan-2-one
CID 81236884
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
3-phenyltetradecan-4-one
CID 114968845
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyloctanamide
CID 54856883
1-amino-1-phenylheptan-2-one
CID 116551276
cumene;octanoic acid
CID 174815768
2-methyl-4-phenyldecan-5-one
CID 175352694
1-amino-2-phenylundecan-3-one
CID 116566909

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one?
The IUPAC name of (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one (CID 102384202) is (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one.
What is the SMILES notation for (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one?
The canonical SMILES for (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one is CCCCCCC(=O)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one?
The InChIKey is WJCVNXKBWMBOOB-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-9-12-15(17)13(2)16(18)14-10-7-6-8-11-14/h6-8,10-11,13,16,18H,3-5,9,12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one?
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one has a molecular weight of 248.37 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one is sourced from PubChem (CID 102384202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).