2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid

C11H14O7 — CID 54413819

IUPAC2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid
SMILESC=CCC(C(=O)OC=C)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H14O7/c1-3-5-7(9(14)18-4-2)11(17,10(15)16)6-8(12)13/h3-4,7,17H,1-2,5-6H2,(H,12,13)(H,15,16)
InChIKeyVVYWXITWCOVFQQ-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.16
Rot. Bonds8

About 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid

2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid (PubChem CID 54413819) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid
PubChem CID54413819
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid
SMILESC=CCC(C(=O)OC=C)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H14O7/c1-3-5-7(9(14)18-4-2)11(17,10(15)16)6-8(12)13/h3-4,7,17H,1-2,5-6H2,(H,12,13)(H,15,16)
InChIKeyVVYWXITWCOVFQQ-UHFFFAOYSA-N
XLogP0.16
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic 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 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid (CID 54413819) is 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid is C=CCC(C(=O)OC=C)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid?
The InChIKey is VVYWXITWCOVFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7/c1-3-5-7(9(14)18-4-2)11(17,10(15)16)6-8(12)13/h3-4,7,17H,1-2,5-6H2,(H,12,13)(H,15,16).
What are the key properties of 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid?
2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid has a molecular weight of 258.23 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenoxy-1-oxopent-4-en-2-yl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 54413819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).