3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione

C9H10O3 — CID 170564556

IUPAC3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione
SMILESC=C(C)c1c(OCC)c(=O)c1=O
InChIInChI=1S/C9H10O3/c1-4-12-9-6(5(2)3)7(10)8(9)11/h2,4H2,1,3H3
InChIKeyYHJRXEOSEXNEOW-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.71
Rot. Bonds3

About 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione

3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione (PubChem CID 170564556) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione
PubChem CID170564556
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione
SMILESC=C(C)c1c(OCC)c(=O)c1=O
InChIInChI=1S/C9H10O3/c1-4-12-9-6(5(2)3)7(10)8(9)11/h2,4H2,1,3H3
InChIKeyYHJRXEOSEXNEOW-UHFFFAOYSA-N
XLogP0.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.71
H-Bond Donors ≤ 50
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-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione (CID 170564556) is 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione is C=C(C)c1c(OCC)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione?
The InChIKey is YHJRXEOSEXNEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-4-12-9-6(5(2)3)7(10)8(9)11/h2,4H2,1,3H3.
What are the key properties of 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione?
3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione has a molecular weight of 166.18 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-prop-1-en-2-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170564556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).