5-benzyl-3-methylhex-5-en-2-one

C14H18O — CID 59397011

IUPAC5-benzyl-3-methylhex-5-en-2-one
SMILESC=C(Cc1ccccc1)CC(C)C(C)=O
InChIInChI=1S/C14H18O/c1-11(9-12(2)13(3)15)10-14-7-5-4-6-8-14/h4-8,12H,1,9-10H2,2-3H3
InChIKeyBQDGCZCXGYSGCL-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.40
Rot. Bonds5

About 5-benzyl-3-methylhex-5-en-2-one

5-benzyl-3-methylhex-5-en-2-one (PubChem CID 59397011) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-benzyl-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name5-benzyl-3-methylhex-5-en-2-one
PubChem CID59397011
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name5-benzyl-3-methylhex-5-en-2-one
SMILESC=C(Cc1ccccc1)CC(C)C(C)=O
InChIInChI=1S/C14H18O/c1-11(9-12(2)13(3)15)10-14-7-5-4-6-8-14/h4-8,12H,1,9-10H2,2-3H3
InChIKeyBQDGCZCXGYSGCL-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylprop-2-enyl)-N-methylacetamide
CID 91265277
2-methylidenebutylbenzene
CID 10964655
benzene;1-phenylpropan-2-one
CID 21430852
(4R)-4-methyl-1,1-diphenylhexane-2,5-dione
CID 159281542
3-methyl-6-phenylhexan-2-one
CID 59396975
2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
CID 157160595
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-methylhex-5-en-2-one?
The IUPAC name of 5-benzyl-3-methylhex-5-en-2-one (CID 59397011) is 5-benzyl-3-methylhex-5-en-2-one.
What is the SMILES notation for 5-benzyl-3-methylhex-5-en-2-one?
The canonical SMILES for 5-benzyl-3-methylhex-5-en-2-one is C=C(Cc1ccccc1)CC(C)C(C)=O.
What is the InChIKey of 5-benzyl-3-methylhex-5-en-2-one?
The InChIKey is BQDGCZCXGYSGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-11(9-12(2)13(3)15)10-14-7-5-4-6-8-14/h4-8,12H,1,9-10H2,2-3H3.
What are the key properties of 5-benzyl-3-methylhex-5-en-2-one?
5-benzyl-3-methylhex-5-en-2-one has a molecular weight of 202.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-methylhex-5-en-2-one is sourced from PubChem (CID 59397011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).