dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate

C12H18O7 — CID 23651648

IUPACdimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate
SMILESCCOC(=O)OC/C=C\CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O7/c1-4-18-12(15)19-8-6-5-7-9(10(13)16-2)11(14)17-3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
InChIKeyQRAQIDMYBSZPPG-WAYWQWQTSA-N
MW274.27 g/mol
LogP1.07
Rot. Bonds7

About dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate

dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate (PubChem CID 23651648) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate
PubChem CID23651648
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Namedimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate
SMILESCCOC(=O)OC/C=C\CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O7/c1-4-18-12(15)19-8-6-5-7-9(10(13)16-2)11(14)17-3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
InChIKeyQRAQIDMYBSZPPG-WAYWQWQTSA-N
XLogP1.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate (CID 23651648) is dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate is CCOC(=O)OC/C=C\CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate?
The InChIKey is QRAQIDMYBSZPPG-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H18O7/c1-4-18-12(15)19-8-6-5-7-9(10(13)16-2)11(14)17-3/h5-6,9H,4,7-8H2,1-3H3/b6-5-.
What are the key properties of dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate?
dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate has a molecular weight of 274.27 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-ethoxycarbonyloxybut-2-enyl]propanedioate is sourced from PubChem (CID 23651648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).