4-(3-ethylphenyl)but-3-en-2-one

C12H14O — CID 174630959

IUPAC4-(3-ethylphenyl)but-3-en-2-one
SMILESCCc1cccc(C=CC(C)=O)c1
InChIInChI=1S/C12H14O/c1-3-11-5-4-6-12(9-11)8-7-10(2)13/h4-9H,3H2,1-2H3
InChIKeyNYQVXLGFNAUKCC-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.85
Rot. Bonds3

About 4-(3-ethylphenyl)but-3-en-2-one

4-(3-ethylphenyl)but-3-en-2-one (PubChem CID 174630959) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-(3-ethylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(3-ethylphenyl)but-3-en-2-one
PubChem CID174630959
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4-(3-ethylphenyl)but-3-en-2-one
SMILESCCc1cccc(C=CC(C)=O)c1
InChIInChI=1S/C12H14O/c1-3-11-5-4-6-12(9-11)8-7-10(2)13/h4-9H,3H2,1-2H3
InChIKeyNYQVXLGFNAUKCC-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.85
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

methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099
(E)-3-(3-ethylphenyl)-2-methylprop-2-enoic acid
CID 135263218
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
3-(3-ethylphenyl)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)prop-2-en-1-one
CID 141325883
(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one
CID 89308255
tert-butyl [(E)-2-(3-ethylphenyl)ethenyl] carbonate
CID 153320452
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-(3-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2591543

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenyl)but-3-en-2-one?
The IUPAC name of 4-(3-ethylphenyl)but-3-en-2-one (CID 174630959) is 4-(3-ethylphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(3-ethylphenyl)but-3-en-2-one?
The canonical SMILES for 4-(3-ethylphenyl)but-3-en-2-one is CCc1cccc(C=CC(C)=O)c1.
What is the InChIKey of 4-(3-ethylphenyl)but-3-en-2-one?
The InChIKey is NYQVXLGFNAUKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-11-5-4-6-12(9-11)8-7-10(2)13/h4-9H,3H2,1-2H3.
What are the key properties of 4-(3-ethylphenyl)but-3-en-2-one?
4-(3-ethylphenyl)but-3-en-2-one has a molecular weight of 174.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenyl)but-3-en-2-one is sourced from PubChem (CID 174630959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).