Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate

C₁₁H₁₈O₅ — CID 141113135

About Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate

Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate (PubChem CID 141113135) has the molecular formula C₁₁H₁₈O₅ and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate.

Molecular Properties

• Compound Name: Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
• PubChem CID: 141113135
• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.12
• IUPAC Name: methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
• SMILES: CCCC(=O)C(C(=O)OC)=C(COC)OC
• InChI: InChI=1S/C11H18O5/c1-5-6-8(12)10(11(13)16-4)9(15-3)7-14-2/h5-7H2,1-4H3
• InChIKey: BSRVJIDTNVHNPE-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	230.26
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?

The IUPAC name of Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate (CID 141113135) is methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate.

What is the SMILES notation for Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?

The canonical SMILES for Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate is CCCC(=O)C(C(=O)OC)=C(COC)OC.

What is the InChIKey of Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?

The InChIKey is BSRVJIDTNVHNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-6-8(12)10(11(13)16-4)9(15-3)7-14-2/h5-7H2,1-4H3.

What are the key properties of Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?

Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate has a molecular weight of 230.26 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate is sourced from PubChem (CID 141113135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141113135 — identifiers, structure, computed properties (public domain)

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