methyl (E)-2,3-dimethoxybut-2-enoate

C7H12O4 — CID 5463554

IUPACmethyl (E)-2,3-dimethoxybut-2-enoate
SMILESCOC(=O)/C(OC)=C(/C)OC
InChIInChI=1S/C7H12O4/c1-5(9-2)6(10-3)7(8)11-4/h1-4H3/b6-5+
InChIKeyWBGVTICYNBRHRL-AATRIKPKSA-N
MW160.17 g/mol
LogP0.68
Rot. Bonds3

About methyl (E)-2,3-dimethoxybut-2-enoate

methyl (E)-2,3-dimethoxybut-2-enoate (PubChem CID 5463554) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (E)-2,3-dimethoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-dimethoxybut-2-enoate
PubChem CID5463554
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl (E)-2,3-dimethoxybut-2-enoate
SMILESCOC(=O)/C(OC)=C(/C)OC
InChIInChI=1S/C7H12O4/c1-5(9-2)6(10-3)7(8)11-4/h1-4H3/b6-5+
InChIKeyWBGVTICYNBRHRL-AATRIKPKSA-N
XLogP0.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,3-dimethoxybut-2-enoate?
The IUPAC name of methyl (E)-2,3-dimethoxybut-2-enoate (CID 5463554) is methyl (E)-2,3-dimethoxybut-2-enoate.
What is the SMILES notation for methyl (E)-2,3-dimethoxybut-2-enoate?
The canonical SMILES for methyl (E)-2,3-dimethoxybut-2-enoate is COC(=O)/C(OC)=C(/C)OC.
What is the InChIKey of methyl (E)-2,3-dimethoxybut-2-enoate?
The InChIKey is WBGVTICYNBRHRL-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(9-2)6(10-3)7(8)11-4/h1-4H3/b6-5+.
What are the key properties of methyl (E)-2,3-dimethoxybut-2-enoate?
methyl (E)-2,3-dimethoxybut-2-enoate has a molecular weight of 160.17 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-dimethoxybut-2-enoate is sourced from PubChem (CID 5463554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).