dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate

C20H30O9 — CID 10093214

IUPACdimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
SMILESCOC(=O)OC/C=C\CC(C/C=C/COC1CCCCO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H30O9/c1-24-17(21)20(18(22)25-2,12-6-9-15-29-19(23)26-3)11-5-8-14-28-16-10-4-7-13-27-16/h5-6,8-9,16H,4,7,10-15H2,1-3H3/b8-5+,9-6-
InChIKeyBOZFNMYGFJUQDG-OWNHSFIXSA-N
MW414.45 g/mol
LogP2.54
Rot. Bonds11

About dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate

dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate (PubChem CID 10093214) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
PubChem CID10093214
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Namedimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
SMILESCOC(=O)OC/C=C\CC(C/C=C/COC1CCCCO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H30O9/c1-24-17(21)20(18(22)25-2,12-6-9-15-29-19(23)26-3)11-5-8-14-28-16-10-4-7-13-27-16/h5-6,8-9,16H,4,7,10-15H2,1-3H3/b8-5+,9-6-
InChIKeyBOZFNMYGFJUQDG-OWNHSFIXSA-N
XLogP2.54
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-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-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate (CID 10093214) is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate is COC(=O)OC/C=C\CC(C/C=C/COC1CCCCO1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
The InChIKey is BOZFNMYGFJUQDG-OWNHSFIXSA-N. The full InChI is InChI=1S/C20H30O9/c1-24-17(21)20(18(22)25-2,12-6-9-15-29-19(23)26-3)11-5-8-14-28-16-10-4-7-13-27-16/h5-6,8-9,16H,4,7,10-15H2,1-3H3/b8-5+,9-6-.
What are the key properties of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate?
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate has a molecular weight of 414.45 g/mol, XLogP of 2.54, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate is sourced from PubChem (CID 10093214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).