3-benzylhexan-2-one

C13H18O — CID 12816361

IUPAC3-benzylhexan-2-one
SMILESCCCC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H18O/c1-3-7-13(11(2)14)10-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10H2,1-2H3
InChIKeyOCXPAELLXYZQHT-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.23
Rot. Bonds5

About 3-benzylhexan-2-one

3-benzylhexan-2-one (PubChem CID 12816361) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-benzylhexan-2-one.

Molecular Properties

Compound Name3-benzylhexan-2-one
PubChem CID12816361
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-benzylhexan-2-one
SMILESCCCC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H18O/c1-3-7-13(11(2)14)10-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10H2,1-2H3
InChIKeyOCXPAELLXYZQHT-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

alumane;3-benzylpentan-2-one
CID 174773852
3-benzylhexane-2,5-dione
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2-benzyl-3-oxo-4-propylheptanal
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2-benzyl-4-methylheptanoic acid
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2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
CID 65223842
3-benzyl-7-methyloctane-2,5-dione
CID 102193743
2-benzyldodecanoic acid
CID 14250629
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
CID 163877038
CID 163877038
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775

Frequently Asked Questions

What is the IUPAC name of 3-benzylhexan-2-one?
The IUPAC name of 3-benzylhexan-2-one (CID 12816361) is 3-benzylhexan-2-one.
What is the SMILES notation for 3-benzylhexan-2-one?
The canonical SMILES for 3-benzylhexan-2-one is CCCC(Cc1ccccc1)C(C)=O.
What is the InChIKey of 3-benzylhexan-2-one?
The InChIKey is OCXPAELLXYZQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-7-13(11(2)14)10-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10H2,1-2H3.
What are the key properties of 3-benzylhexan-2-one?
3-benzylhexan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylhexan-2-one is sourced from PubChem (CID 12816361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).