(3S)-3-benzyl-1-phenylnonan-1-one

C22H28O — CID 101258041

IUPAC(3S)-3-benzyl-1-phenylnonan-1-one
SMILESCCCCCC[C@H](CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28O/c1-2-3-4-7-14-20(17-19-12-8-5-9-13-19)18-22(23)21-15-10-6-11-16-21/h5-6,8-13,15-16,20H,2-4,7,14,17-18H2,1H3/t20-/m0/s1
InChIKeyQZSLIVLLXMZYEW-FQEVSTJZSA-N
MW308.47 g/mol
LogP6.09
Rot. Bonds10

About (3S)-3-benzyl-1-phenylnonan-1-one

(3S)-3-benzyl-1-phenylnonan-1-one (PubChem CID 101258041) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is (3S)-3-benzyl-1-phenylnonan-1-one.

Molecular Properties

Compound Name(3S)-3-benzyl-1-phenylnonan-1-one
PubChem CID101258041
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name(3S)-3-benzyl-1-phenylnonan-1-one
SMILESCCCCCC[C@H](CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28O/c1-2-3-4-7-14-20(17-19-12-8-5-9-13-19)18-22(23)21-15-10-6-11-16-21/h5-6,8-13,15-16,20H,2-4,7,14,17-18H2,1H3/t20-/m0/s1
InChIKeyQZSLIVLLXMZYEW-FQEVSTJZSA-N
XLogP6.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.09
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

2-benzyltetradecylbenzene
CID 22920205
3-amino-1-phenyloctadecan-1-one
CID 54040118
3-chloro-1-phenylnonan-1-one
CID 22934266
2-benzyloctadecan-1-ol
CID 67814123
3-hydroxy-1-phenyloctan-1-one
CID 11127809
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491
2-benzyldodecanoic acid
CID 14250629
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
methyl 6-benzylundecanoate
CID 58960739

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-phenylnonan-1-one?
The IUPAC name of (3S)-3-benzyl-1-phenylnonan-1-one (CID 101258041) is (3S)-3-benzyl-1-phenylnonan-1-one.
What is the SMILES notation for (3S)-3-benzyl-1-phenylnonan-1-one?
The canonical SMILES for (3S)-3-benzyl-1-phenylnonan-1-one is CCCCCC[C@H](CC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-1-phenylnonan-1-one?
The InChIKey is QZSLIVLLXMZYEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28O/c1-2-3-4-7-14-20(17-19-12-8-5-9-13-19)18-22(23)21-15-10-6-11-16-21/h5-6,8-13,15-16,20H,2-4,7,14,17-18H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-phenylnonan-1-one?
(3S)-3-benzyl-1-phenylnonan-1-one has a molecular weight of 308.47 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-phenylnonan-1-one is sourced from PubChem (CID 101258041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).