2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid

C12H14O10 — CID 87997821

IUPAC2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
SMILESCCOC(=O)C=C(C(=O)O)C(CC(=O)O)(OC(C)=O)C(=O)O
InChIInChI=1S/C12H14O10/c1-3-21-9(16)4-7(10(17)18)12(11(19)20,5-8(14)15)22-6(2)13/h4H,3,5H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)
InChIKeyMSOFPKWKAURAFF-UHFFFAOYSA-N
MW318.23 g/mol
LogP-0.58
Rot. Bonds8

About 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid

2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid (PubChem CID 87997821) has the molecular formula C12H14O10 and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
PubChem CID87997821
Molecular FormulaC12H14O10
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Name2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
SMILESCCOC(=O)C=C(C(=O)O)C(CC(=O)O)(OC(C)=O)C(=O)O
InChIInChI=1S/C12H14O10/c1-3-21-9(16)4-7(10(17)18)12(11(19)20,5-8(14)15)22-6(2)13/h4H,3,5H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)
InChIKeyMSOFPKWKAURAFF-UHFFFAOYSA-N
XLogP-0.58
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 139589919
CID 139589919
CID 139589920
CID 139589920
CID 237618
CID 237618
CID 68570691
CID 68570691
CID 53996435
CID 53996435
CID 129759555
CID 129759555
CID 11736361
CID 11736361
CID 54043927
CID 54043927
CID 54125263
CID 54125263
CID 54425984
CID 54425984
CID 57180365
CID 57180365
CID 66693999
CID 66693999

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid (CID 87997821) is 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid is CCOC(=O)C=C(C(=O)O)C(CC(=O)O)(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
The InChIKey is MSOFPKWKAURAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O10/c1-3-21-9(16)4-7(10(17)18)12(11(19)20,5-8(14)15)22-6(2)13/h4H,3,5H2,1-2H3,(H,14,15)(H,17,18)(H,19,20).
What are the key properties of 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid?
2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid has a molecular weight of 318.23 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87997821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).