3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione

C6H6O4 — CID 19591430

IUPAC3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(O)c(=O)c1=O
InChIInChI=1S/C6H6O4/c1-2-10-6-4(8)3(7)5(6)9/h8H,2H2,1H3
InChIKeyOHHYZFKYCUKQBI-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.61
Rot. Bonds2

About 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione

3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 19591430) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID19591430
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(O)c(=O)c1=O
InChIInChI=1S/C6H6O4/c1-2-10-6-4(8)3(7)5(6)9/h8H,2H2,1H3
InChIKeyOHHYZFKYCUKQBI-UHFFFAOYSA-N
XLogP-0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione (CID 19591430) is 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione is CCOc1c(O)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is OHHYZFKYCUKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-2-10-6-4(8)3(7)5(6)9/h8H,2H2,1H3.
What are the key properties of 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione?
3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 142.11 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 19591430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).