3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione

C10H12O3 — CID 134977024

IUPAC3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione
SMILESC=C(Cc1c(C)c(=O)c1=O)OCC
InChIInChI=1S/C10H12O3/c1-4-13-6(2)5-8-7(3)9(11)10(8)12/h2,4-5H2,1,3H3
InChIKeyOTQIHXAQLMATQG-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.68
Rot. Bonds4

About 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione

3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 134977024) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione
PubChem CID134977024
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione
SMILESC=C(Cc1c(C)c(=O)c1=O)OCC
InChIInChI=1S/C10H12O3/c1-4-13-6(2)5-8-7(3)9(11)10(8)12/h2,4-5H2,1,3H3
InChIKeyOTQIHXAQLMATQG-UHFFFAOYSA-N
XLogP0.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione (CID 134977024) is 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione is C=C(Cc1c(C)c(=O)c1=O)OCC.
What is the InChIKey of 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is OTQIHXAQLMATQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-4-13-6(2)5-8-7(3)9(11)10(8)12/h2,4-5H2,1,3H3.
What are the key properties of 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione?
3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 180.20 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyprop-2-enyl)-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134977024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).