4-ethyl-1-(4-methylphenyl)hex-3-en-2-one

C15H20O — CID 103458882

IUPAC4-ethyl-1-(4-methylphenyl)hex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ccc(C)cc1)CC
InChIInChI=1S/C15H20O/c1-4-13(5-2)10-15(16)11-14-8-6-12(3)7-9-14/h6-10H,4-5,11H2,1-3H3
InChIKeyWWSWMZMPJLWVOW-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.85
Rot. Bonds5

About 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one

4-ethyl-1-(4-methylphenyl)hex-3-en-2-one (PubChem CID 103458882) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one.

Molecular Properties

Compound Name4-ethyl-1-(4-methylphenyl)hex-3-en-2-one
PubChem CID103458882
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name4-ethyl-1-(4-methylphenyl)hex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ccc(C)cc1)CC
InChIInChI=1S/C15H20O/c1-4-13(5-2)10-15(16)11-14-8-6-12(3)7-9-14/h6-10H,4-5,11H2,1-3H3
InChIKeyWWSWMZMPJLWVOW-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methylphenyl)pent-3-en-2-one
CID 21252003
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid
CID 82544151
3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 61077540
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
ethyl (E)-4-[[2-(4-methylphenyl)acetyl]amino]-4-oxobut-2-enoate
CID 15003559
[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid
CID 19858409
1-cyclobutyl-2-(4-methylphenyl)ethanone
CID 61080102
3-amino-3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 116592721

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one?
The IUPAC name of 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one (CID 103458882) is 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one.
What is the SMILES notation for 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one?
The canonical SMILES for 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one is CCC(=CC(=O)Cc1ccc(C)cc1)CC.
What is the InChIKey of 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one?
The InChIKey is WWSWMZMPJLWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-4-13(5-2)10-15(16)11-14-8-6-12(3)7-9-14/h6-10H,4-5,11H2,1-3H3.
What are the key properties of 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one?
4-ethyl-1-(4-methylphenyl)hex-3-en-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-methylphenyl)hex-3-en-2-one is sourced from PubChem (CID 103458882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).