2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid

C12H18O6 — CID 10890568

IUPAC2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid
SMILESCCOC1=C(OCC)C(O)(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C12H18O6/c1-5-17-7-8(13)12(16,9(7)18-6-2)11(3,4)10(14)15/h16H,5-6H2,1-4H3,(H,14,15)
InChIKeyILRAZJXUAXPHFD-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.70
Rot. Bonds6

About 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid

2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid (PubChem CID 10890568) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid
PubChem CID10890568
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid
SMILESCCOC1=C(OCC)C(O)(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C12H18O6/c1-5-17-7-8(13)12(16,9(7)18-6-2)11(3,4)10(14)15/h16H,5-6H2,1-4H3,(H,14,15)
InChIKeyILRAZJXUAXPHFD-UHFFFAOYSA-N
XLogP0.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,5-Trihydroxy-3-methoxy-4-methoxycarbonyl-5-methyl-2-cyclopenten-1-one
CID 139588561
4-Tert-butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14112421
4-Tert-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140279
4-Tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 134898043
2-(2,3-Diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid
CID 10977273
Methyl 1-hydroxy-2,3,5,5-tetramethoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 13501365
Methyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate
CID 101923262
Methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 163022280

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid (CID 10890568) is 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid is CCOC1=C(OCC)C(O)(C(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid?
The InChIKey is ILRAZJXUAXPHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-17-7-8(13)12(16,9(7)18-6-2)11(3,4)10(14)15/h16H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid?
2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 10890568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).