3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid

C10H8O13 — CID 54425984

IUPAC3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)=C(OC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C10H8O13/c11-2(12)1-10(22,9(20)21)3(5(13)14)4(6(15)16)23-8(19)7(17)18/h22H,1H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,20,21)
InChIKeyWECPJYROXFSBLB-UHFFFAOYSA-N
MW336.16 g/mol
LogP-2.67
Rot. Bonds7

About 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid

3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid (PubChem CID 54425984) has the molecular formula C10H8O13 and a molecular weight of 336.16 g/mol. Its IUPAC name is 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid
PubChem CID54425984
Molecular FormulaC10H8O13
Molecular Weight336.16 g/mol
Exact Mass336.00
IUPAC Name3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)=C(OC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C10H8O13/c11-2(12)1-10(22,9(20)21)3(5(13)14)4(6(15)16)23-8(19)7(17)18/h22H,1H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,20,21)
InChIKeyWECPJYROXFSBLB-UHFFFAOYSA-N
XLogP-2.67
TPSA233.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.16
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 237618
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CID 53996435
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CID 129738030
2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 66714042
2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 68777424
2-Acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
CID 87997821
2-(2,3-Diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid
CID 10977273
3,6,6-trihydroxy-2H-pyran-2,3,4,5-tetracarboxylic acid
CID 17862479
(1S,2S)-2-hydroxy-1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 54744158
1-[(Z,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 54744163
(1S,2S)-2-hydroxy-1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 54744173
1-[(Z,4R,5R)-2,3,4,5,6-pentahydroxyhex-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 54744178

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid (CID 54425984) is 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid is O=C(O)CC(O)(C(=O)O)C(C(=O)O)=C(OC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid?
The InChIKey is WECPJYROXFSBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O13/c11-2(12)1-10(22,9(20)21)3(5(13)14)4(6(15)16)23-8(19)7(17)18/h22H,1H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,20,21).
What are the key properties of 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid?
3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid has a molecular weight of 336.16 g/mol, XLogP of -2.67, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-oxalooxybut-1-ene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 54425984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).