(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid

C16H24O6 — CID 22289259

IUPAC(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid
SMILESCCOCC/C(C(=O)O)=C(/CC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H24O6/c1-2-22-9-8-12(15(18)19)13(16(20)21)10-14(17)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,18,19)(H,20,21)/b13-12+
InChIKeyOVBWVNXLQNCULV-OUKQBFOZSA-N
MW312.36 g/mol
LogP2.42
Rot. Bonds9

About (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid

(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid (PubChem CID 22289259) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid
PubChem CID22289259
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid
SMILESCCOCC/C(C(=O)O)=C(/CC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H24O6/c1-2-22-9-8-12(15(18)19)13(16(20)21)10-14(17)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,18,19)(H,20,21)/b13-12+
InChIKeyOVBWVNXLQNCULV-OUKQBFOZSA-N
XLogP2.42
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic 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 (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid (CID 22289259) is (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid is CCOCC/C(C(=O)O)=C(/CC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid?
The InChIKey is OVBWVNXLQNCULV-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H24O6/c1-2-22-9-8-12(15(18)19)13(16(20)21)10-14(17)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,18,19)(H,20,21)/b13-12+.
What are the key properties of (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid?
(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid has a molecular weight of 312.36 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid is sourced from PubChem (CID 22289259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).