3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid

C11H14O9 — CID 170666581

IUPAC3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCOC(=O)CCC(=O)OCO
InChIInChI=1S/C11H14O9/c1-7(4-8(13)14)11(17)20-6-19-10(16)3-2-9(15)18-5-12/h12H,1-6H2,(H,13,14)
InChIKeyQOQGURGUIOXGCY-UHFFFAOYSA-N
MW290.22 g/mol
LogP-0.67
Rot. Bonds9

About 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid

3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid (PubChem CID 170666581) has the molecular formula C11H14O9 and a molecular weight of 290.22 g/mol. Its IUPAC name is 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
PubChem CID170666581
Molecular FormulaC11H14O9
Molecular Weight290.22 g/mol
Exact Mass290.06
IUPAC Name3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCOC(=O)CCC(=O)OCO
InChIInChI=1S/C11H14O9/c1-7(4-8(13)14)11(17)20-6-19-10(16)3-2-9(15)18-5-12/h12H,1-6H2,(H,13,14)
InChIKeyQOQGURGUIOXGCY-UHFFFAOYSA-N
XLogP-0.67
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic 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-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid?
The IUPAC name of 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid (CID 170666581) is 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid.
What is the SMILES notation for 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid?
The canonical SMILES for 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)OCOC(=O)CCC(=O)OCO.
What is the InChIKey of 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid?
The InChIKey is QOQGURGUIOXGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O9/c1-7(4-8(13)14)11(17)20-6-19-10(16)3-2-9(15)18-5-12/h12H,1-6H2,(H,13,14).
What are the key properties of 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid?
3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid has a molecular weight of 290.22 g/mol, XLogP of -0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid is sourced from PubChem (CID 170666581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).