3-ethyl-4-methoxycyclobut-3-ene-1,2-dione

C7H8O3 — CID 88998644

IUPAC3-ethyl-4-methoxycyclobut-3-ene-1,2-dione
SMILESCCc1c(OC)c(=O)c1=O
InChIInChI=1S/C7H8O3/c1-3-4-5(8)6(9)7(4)10-2/h3H2,1-2H3
InChIKeyUHCXBDBQNKULBM-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.15
Rot. Bonds2

About 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione

3-ethyl-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 88998644) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethyl-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID88998644
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-ethyl-4-methoxycyclobut-3-ene-1,2-dione
SMILESCCc1c(OC)c(=O)c1=O
InChIInChI=1S/C7H8O3/c1-3-4-5(8)6(9)7(4)10-2/h3H2,1-2H3
InChIKeyUHCXBDBQNKULBM-UHFFFAOYSA-N
XLogP-0.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.15
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-ethyl-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione (CID 88998644) is 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione is CCc1c(OC)c(=O)c1=O.
What is the InChIKey of 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is UHCXBDBQNKULBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-4-5(8)6(9)7(4)10-2/h3H2,1-2H3.
What are the key properties of 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione?
3-ethyl-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 140.14 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88998644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).