methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate

C10H16O6 — CID 86626588

IUPACmethyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate
SMILESCOCC(=O)C(C(=O)OC)=C(COC)OC
InChIInChI=1S/C10H16O6/c1-13-5-7(11)9(10(12)16-4)8(15-3)6-14-2/h5-6H2,1-4H3
InChIKeyIVZLVTWOLLNZQK-UHFFFAOYSA-N
MW232.23 g/mol
LogP-0.08
Rot. Bonds7

About methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate

methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate (PubChem CID 86626588) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate
PubChem CID86626588
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namemethyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate
SMILESCOCC(=O)C(C(=O)OC)=C(COC)OC
InChIInChI=1S/C10H16O6/c1-13-5-7(11)9(10(12)16-4)8(15-3)6-14-2/h5-6H2,1-4H3
InChIKeyIVZLVTWOLLNZQK-UHFFFAOYSA-N
XLogP-0.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate?
The IUPAC name of methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate (CID 86626588) is methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate.
What is the SMILES notation for methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate?
The canonical SMILES for methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate is COCC(=O)C(C(=O)OC)=C(COC)OC.
What is the InChIKey of methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate?
The InChIKey is IVZLVTWOLLNZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-13-5-7(11)9(10(12)16-4)8(15-3)6-14-2/h5-6H2,1-4H3.
What are the key properties of methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate?
methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate has a molecular weight of 232.23 g/mol, XLogP of -0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate is sourced from PubChem (CID 86626588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).