2-hydroxybut-3-ene-1,2,3-tricarboxylic acid

C7H8O7 — CID 23424484

IUPAC2-hydroxybut-3-ene-1,2,3-tricarboxylic acid
SMILESC=C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h14H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyVTUSUWDRXDYPKO-UHFFFAOYSA-N
MW204.13 g/mol
LogP-1.08
Rot. Bonds5

About 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid

2-hydroxybut-3-ene-1,2,3-tricarboxylic acid (PubChem CID 23424484) has the molecular formula C7H8O7 and a molecular weight of 204.13 g/mol. Its IUPAC name is 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxybut-3-ene-1,2,3-tricarboxylic acid
PubChem CID23424484
Molecular FormulaC7H8O7
Molecular Weight204.13 g/mol
Exact Mass204.03
IUPAC Name2-hydroxybut-3-ene-1,2,3-tricarboxylic acid
SMILESC=C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h14H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyVTUSUWDRXDYPKO-UHFFFAOYSA-N
XLogP-1.08
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.13
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid (CID 23424484) is 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid is C=C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid?
The InChIKey is VTUSUWDRXDYPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h14H,1-2H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid?
2-hydroxybut-3-ene-1,2,3-tricarboxylic acid has a molecular weight of 204.13 g/mol, XLogP of -1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybut-3-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 23424484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).