diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate

C13H20O6 — CID 10707312

IUPACdiethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/COC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-17-12(15)11(13(16)18-5-2)8-6-7-9-19-10(3)14/h6-7,11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyDYSGRMNTIYAVPG-VOTSOKGWSA-N
MW272.30 g/mol
LogP1.24
Rot. Bonds8

About diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate

diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate (PubChem CID 10707312) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate
PubChem CID10707312
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/COC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-17-12(15)11(13(16)18-5-2)8-6-7-9-19-10(3)14/h6-7,11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyDYSGRMNTIYAVPG-VOTSOKGWSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate 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

2-Hexenyl 2-methylbutyrate, (2E)-
CID 5352459
2-Hexenyl isovalerate (2E)-
CID 5352460
Hept-2-enyl isovalerate
CID 3023610
Diethyl allylmalonate
CID 74900
HEPT-2-enyl isovalerate, (2E)-
CID 6366434
Hex-2-enyl 3-methylbutanoate
CID 111525
Diethyl 2-(3-methylbutylidene)propanedioate
CID 232492
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
2,7-Dimethylocta-2,6-dienyl 3-methylbutanoate
CID 163013696
Hex-trans-3-enyl 2-methyl-butyrate
CID 5352464
[(2Z,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl] (2R)-2-methylbutanoate
CID 162970266

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate (CID 10707312) is diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate is CCOC(=O)C(C/C=C/COC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate?
The InChIKey is DYSGRMNTIYAVPG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-17-12(15)11(13(16)18-5-2)8-6-7-9-19-10(3)14/h6-7,11H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate?
diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate is sourced from PubChem (CID 10707312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).