2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate

C18H22O12 — CID 170394745

About 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate

2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate (PubChem CID 170394745) has the molecular formula C18H22O12 and a molecular weight of 430.36 g/mol. Its IUPAC name is 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate.

Molecular Properties

• Compound Name: 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
• PubChem CID: 170394745
• Molecular Formula: C18H22O12
• Molecular Weight: 430.36 g/mol
• Exact Mass: 430.11
• IUPAC Name: 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
• SMILES: C=C(C)C(=O)OCCOC(=O)C(=O)OCOC(=O)C(=O)OCCOC(=O)C(=C)CC
• InChI: InChI=1S/C18H22O12/c1-5-12(4)14(20)26-7-9-28-16(22)18(24)30-10-29-17(23)15(21)27-8-6-25-13(19)11(2)3/h2,4-10H2,1,3H3
• InChIKey: OUCYDDCVZOIWFV-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.36
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate?

The IUPAC name of 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate (CID 170394745) is 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate.

What is the SMILES notation for 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate?

The canonical SMILES for 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate is C=C(C)C(=O)OCCOC(=O)C(=O)OCOC(=O)C(=O)OCCOC(=O)C(=C)CC.

What is the InChIKey of 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate?

The InChIKey is OUCYDDCVZOIWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O12/c1-5-12(4)14(20)26-7-9-28-16(22)18(24)30-10-29-17(23)15(21)27-8-6-25-13(19)11(2)3/h2,4-10H2,1,3H3.

What are the key properties of 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate?

2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate has a molecular weight of 430.36 g/mol, XLogP of -0.25, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate is sourced from PubChem (CID 170394745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).