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

C10H14O6 — CID 10977273

IUPAC2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid
SMILESCCOC1=C(OCC)C(O)(CC(=O)O)C1=O
InChIInChI=1S/C10H14O6/c1-3-15-7-8(13)10(14,5-6(11)12)9(7)16-4-2/h14H,3-5H2,1-2H3,(H,11,12)
InChIKeyMCWHZNOIIOGZLK-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.06
Rot. Bonds6

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

2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid (PubChem CID 10977273) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid
PubChem CID10977273
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid
SMILESCCOC1=C(OCC)C(O)(CC(=O)O)C1=O
InChIInChI=1S/C10H14O6/c1-3-15-7-8(13)10(14,5-6(11)12)9(7)16-4-2/h14H,3-5H2,1-2H3,(H,11,12)
InChIKeyMCWHZNOIIOGZLK-UHFFFAOYSA-N
XLogP0.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.06
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
1,6-Diethyl 2,5-anhydro-3-deoxy-3-(ethoxycarbonyl)-4-c-(ethoxycarbonyl)hex-2-enarate
CID 237618
2-(2,3-Diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid
CID 10890568
2,3-Dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
CID 19751793
3-Hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid
CID 54425984
Ethyl 3-hydroxy-7,7-dimethyl-4-oxo-3,4,5,7-tetrahydro-2H-furo[2,3-c]pyran-3-carboxylate
CID 118252891
4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one
CID 166746953
Methyl 1-hydroxy-2,3,5,5-tetramethoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 13501365
4-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-2,3-dihydrofuran-5-yl]-2-methoxy-4-oxobutanoic acid
CID 13916658
tetraethyl (2S,3S)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 92234741
tetraethyl (2R,3S)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 92234742
tetraethyl (2S,3R)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 92234743

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid?
The IUPAC name of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid (CID 10977273) is 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid.
What is the SMILES notation for 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid?
The canonical SMILES for 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid is CCOC1=C(OCC)C(O)(CC(=O)O)C1=O.
What is the InChIKey of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid?
The InChIKey is MCWHZNOIIOGZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-15-7-8(13)10(14,5-6(11)12)9(7)16-4-2/h14H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid?
2-(2,3-diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid has a molecular weight of 230.22 g/mol, XLogP of 0.06, 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)acetic acid is sourced from PubChem (CID 10977273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).