2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

C8H12O4 — CID 123560121

IUPAC2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)C1=O
InChIInChI=1S/C8H12O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h5,9H,3-4H2,1-2H3
InChIKeySDEGFJYOPJXTEG-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.21
Rot. Bonds4

About 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (PubChem CID 123560121) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
PubChem CID123560121
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)C1=O
InChIInChI=1S/C8H12O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h5,9H,3-4H2,1-2H3
InChIKeySDEGFJYOPJXTEG-UHFFFAOYSA-N
XLogP0.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (CID 123560121) is 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is CCOC1=C(OCC)C(O)C1=O.
What is the InChIKey of 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The InChIKey is SDEGFJYOPJXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h5,9H,3-4H2,1-2H3.
What are the key properties of 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
2,3-diethoxy-4-hydroxycyclobut-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 123560121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).