3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol

C8H12O3 — CID 91091321

IUPAC3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol
SMILESCCO.Cc1c(C)c(=O)c1=O
InChIInChI=1S/C6H6O2.C2H6O/c1-3-4(2)6(8)5(3)7;1-2-3/h1-2H3;3H,2H2,1H3
InChIKeyUVZMBZLKEXRJMN-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.10
Rot. Bonds

About 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol

3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol (PubChem CID 91091321) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol.

Molecular Properties

Compound Name3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol
PubChem CID91091321
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol
SMILESCCO.Cc1c(C)c(=O)c1=O
InChIInChI=1S/C6H6O2.C2H6O/c1-3-4(2)6(8)5(3)7;1-2-3/h1-2H3;3H,2H2,1H3
InChIKeyUVZMBZLKEXRJMN-UHFFFAOYSA-N
XLogP-0.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol?
The IUPAC name of 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol (CID 91091321) is 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol.
What is the SMILES notation for 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol?
The canonical SMILES for 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol is CCO.Cc1c(C)c(=O)c1=O.
What is the InChIKey of 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol?
The InChIKey is UVZMBZLKEXRJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C2H6O/c1-3-4(2)6(8)5(3)7;1-2-3/h1-2H3;3H,2H2,1H3.
What are the key properties of 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol?
3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol has a molecular weight of 156.18 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclobut-3-ene-1,2-dione;ethanol is sourced from PubChem (CID 91091321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).