(3S)-3-methyl-1-phenylpentadecan-4-one

C22H36O — CID 158218990

IUPAC(3S)-3-methyl-1-phenylpentadecan-4-one
SMILESCCCCCCCCCCCC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H36O/c1-3-4-5-6-7-8-9-10-14-17-22(23)20(2)18-19-21-15-12-11-13-16-21/h11-13,15-16,20H,3-10,14,17-19H2,1-2H3/t20-/m0/s1
InChIKeyGCZZDARUYUQFKI-FQEVSTJZSA-N
MW316.53 g/mol
LogP6.75
Rot. Bonds14

About (3S)-3-methyl-1-phenylpentadecan-4-one

(3S)-3-methyl-1-phenylpentadecan-4-one (PubChem CID 158218990) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is (3S)-3-methyl-1-phenylpentadecan-4-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-phenylpentadecan-4-one
PubChem CID158218990
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name(3S)-3-methyl-1-phenylpentadecan-4-one
SMILESCCCCCCCCCCCC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H36O/c1-3-4-5-6-7-8-9-10-14-17-22(23)20(2)18-19-21-15-12-11-13-16-21/h11-13,15-16,20H,3-10,14,17-19H2,1-2H3/t20-/m0/s1
InChIKeyGCZZDARUYUQFKI-FQEVSTJZSA-N
XLogP6.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
3-hydroxy-1-phenylnonan-4-one
CID 135039078
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
4-phenyl-N-propan-2-ylbutanamide;N-propan-2-yltetradecanamide
CID 160985746
(3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one
CID 144970486
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
2-methyl-9-phenylnonan-3-one
CID 58366233

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-phenylpentadecan-4-one?
The IUPAC name of (3S)-3-methyl-1-phenylpentadecan-4-one (CID 158218990) is (3S)-3-methyl-1-phenylpentadecan-4-one.
What is the SMILES notation for (3S)-3-methyl-1-phenylpentadecan-4-one?
The canonical SMILES for (3S)-3-methyl-1-phenylpentadecan-4-one is CCCCCCCCCCCC(=O)[C@@H](C)CCc1ccccc1.
What is the InChIKey of (3S)-3-methyl-1-phenylpentadecan-4-one?
The InChIKey is GCZZDARUYUQFKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H36O/c1-3-4-5-6-7-8-9-10-14-17-22(23)20(2)18-19-21-15-12-11-13-16-21/h11-13,15-16,20H,3-10,14,17-19H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-methyl-1-phenylpentadecan-4-one?
(3S)-3-methyl-1-phenylpentadecan-4-one has a molecular weight of 316.53 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-phenylpentadecan-4-one is sourced from PubChem (CID 158218990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).