3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate

C₁₆H₂₂O₈ — CID 155375651

About 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate

3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate (PubChem CID 155375651) has the molecular formula C₁₆H₂₂O₈ and a molecular weight of 342.34 g/mol. Its IUPAC name is 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate.

Molecular Properties

• Compound Name: 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
• PubChem CID: 155375651
• Molecular Formula: C₁₆H₂₂O₈
• Molecular Weight: 342.34 g/mol
• Exact Mass: 342.13
• IUPAC Name: 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
• SMILES: C=C(C(=O)OCC)C(=O)OCC(C)COC(=O)C(=C)C(=O)OCC
• InChI: InChI=1S/C16H22O8/c1-6-21-13(17)11(4)15(19)23-8-10(3)9-24-16(20)12(5)14(18)22-7-2/h10H,4-9H2,1-3H3
• InChIKey: TXUYKTFUFFZOQB-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.34
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?

The IUPAC name of 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate (CID 155375651) is 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate.

What is the SMILES notation for 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?

The canonical SMILES for 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate is C=C(C(=O)OCC)C(=O)OCC(C)COC(=O)C(=C)C(=O)OCC.

What is the InChIKey of 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?

The InChIKey is TXUYKTFUFFZOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-6-21-13(17)11(4)15(19)23-8-10(3)9-24-16(20)12(5)14(18)22-7-2/h10H,4-9H2,1-3H3.

What are the key properties of 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate?

3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate has a molecular weight of 342.34 g/mol, XLogP of 0.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate is sourced from PubChem (CID 155375651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155375651 — identifiers, structure, computed properties (public domain)

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