diethyl 2-methoxybut-2-enedioate

C9H14O5 — CID 15756882

IUPACdiethyl 2-methoxybut-2-enedioate
SMILESCCOC(=O)C=C(OC)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-4-13-8(10)6-7(12-3)9(11)14-5-2/h6H,4-5H2,1-3H3
InChIKeyZANMURAVXCBFQH-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.64
Rot. Bonds5

About diethyl 2-methoxybut-2-enedioate

diethyl 2-methoxybut-2-enedioate (PubChem CID 15756882) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is diethyl 2-methoxybut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-methoxybut-2-enedioate
PubChem CID15756882
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namediethyl 2-methoxybut-2-enedioate
SMILESCCOC(=O)C=C(OC)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-4-13-8(10)6-7(12-3)9(11)14-5-2/h6H,4-5H2,1-3H3
InChIKeyZANMURAVXCBFQH-UHFFFAOYSA-N
XLogP0.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
3-methoxy-2(5H)-furanone
CID 13597600
Methyl 2-methoxybut-2-enoate
CID 5365036
2-Methoxycrotonic acid methyl ester
CID 12859988
[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
CID 44566756
diethyl (2Z,4Z)-2,5-dihydroxyhexa-2,4-dienedioate
CID 54681595
Dimethyl 2-methoxymaleate
CID 11332755
Sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 16462971
Methyl oxepine-2-carboxylate
CID 45090123
cis-But-2-enedioic acid bis-(1-ethoxycarbonyl-ethyl) ester
CID 5385493
Diethyl 2-hydroxyfumarate
CID 54676712

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methoxybut-2-enedioate?
The IUPAC name of diethyl 2-methoxybut-2-enedioate (CID 15756882) is diethyl 2-methoxybut-2-enedioate.
What is the SMILES notation for diethyl 2-methoxybut-2-enedioate?
The canonical SMILES for diethyl 2-methoxybut-2-enedioate is CCOC(=O)C=C(OC)C(=O)OCC.
What is the InChIKey of diethyl 2-methoxybut-2-enedioate?
The InChIKey is ZANMURAVXCBFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-8(10)6-7(12-3)9(11)14-5-2/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methoxybut-2-enedioate?
diethyl 2-methoxybut-2-enedioate has a molecular weight of 202.21 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methoxybut-2-enedioate is sourced from PubChem (CID 15756882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).