3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid

C9H10O7 — CID 25250912

IUPAC3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid
SMILESO=C(O)/C=C1\CC(=O)OC1(O)CCC(=O)O
InChIInChI=1S/C9H10O7/c10-6(11)1-2-9(15)5(3-7(12)13)4-8(14)16-9/h3,15H,1-2,4H2,(H,10,11)(H,12,13)/b5-3+
InChIKeyGOSOCUZESVWATQ-HWKANZROSA-N
MW230.17 g/mol
LogP-0.50
Rot. Bonds4

About 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid

3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid (PubChem CID 25250912) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid
PubChem CID25250912
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid
SMILESO=C(O)/C=C1\CC(=O)OC1(O)CCC(=O)O
InChIInChI=1S/C9H10O7/c10-6(11)1-2-9(15)5(3-7(12)13)4-8(14)16-9/h3,15H,1-2,4H2,(H,10,11)(H,12,13)/b5-3+
InChIKeyGOSOCUZESVWATQ-HWKANZROSA-N
XLogP-0.50
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid (CID 25250912) is 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid is O=C(O)/C=C1\CC(=O)OC1(O)CCC(=O)O.
What is the InChIKey of 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid?
The InChIKey is GOSOCUZESVWATQ-HWKANZROSA-N. The full InChI is InChI=1S/C9H10O7/c10-6(11)1-2-9(15)5(3-7(12)13)4-8(14)16-9/h3,15H,1-2,4H2,(H,10,11)(H,12,13)/b5-3+.
What are the key properties of 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid?
3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid has a molecular weight of 230.17 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxooxolan-2-yl]propanoic acid is sourced from PubChem (CID 25250912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).