1-(4-ethylphenyl)butane-2,3-dione

C12H14O2 — CID 83697691

IUPAC1-(4-ethylphenyl)butane-2,3-dione
SMILESCCc1ccc(CC(=O)C(C)=O)cc1
InChIInChI=1S/C12H14O2/c1-3-10-4-6-11(7-5-10)8-12(14)9(2)13/h4-7H,3,8H2,1-2H3
InChIKeyXIFGNTNFPZJCDK-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.95
Rot. Bonds4

About 1-(4-ethylphenyl)butane-2,3-dione

1-(4-ethylphenyl)butane-2,3-dione (PubChem CID 83697691) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-(4-ethylphenyl)butane-2,3-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)butane-2,3-dione
PubChem CID83697691
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-(4-ethylphenyl)butane-2,3-dione
SMILESCCc1ccc(CC(=O)C(C)=O)cc1
InChIInChI=1S/C12H14O2/c1-3-10-4-6-11(7-5-10)8-12(14)9(2)13/h4-7H,3,8H2,1-2H3
InChIKeyXIFGNTNFPZJCDK-UHFFFAOYSA-N
XLogP1.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)butane-2,3-dione
CID 83696223
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione
CID 141216254
2-(4-ethylphenyl)-N-methylacetamide
CID 56921087
1-(4-ethylphenyl)-3-hydroxypropan-2-one
CID 82280636
butane-2,3-dione;ethylbenzene
CID 174875574
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
1-[4-(4-ethylphenyl)phenyl]butan-2-one
CID 142075756
1,4-diethylbenzene;oxoalumane
CID 174317758
1-(4-ethylphenyl)-3,4-dimethylpentan-2-one
CID 114963410
1-(dimethylamino)-3-(4-ethylphenyl)propan-2-one
CID 79077220

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)butane-2,3-dione?
The IUPAC name of 1-(4-ethylphenyl)butane-2,3-dione (CID 83697691) is 1-(4-ethylphenyl)butane-2,3-dione.
What is the SMILES notation for 1-(4-ethylphenyl)butane-2,3-dione?
The canonical SMILES for 1-(4-ethylphenyl)butane-2,3-dione is CCc1ccc(CC(=O)C(C)=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)butane-2,3-dione?
The InChIKey is XIFGNTNFPZJCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-10-4-6-11(7-5-10)8-12(14)9(2)13/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)butane-2,3-dione?
1-(4-ethylphenyl)butane-2,3-dione has a molecular weight of 190.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)butane-2,3-dione is sourced from PubChem (CID 83697691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).