4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate

C36H50O17 — CID 59248502

About 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate

4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate (PubChem CID 59248502) has the molecular formula C36H50O17 and a molecular weight of 754.78 g/mol. Its IUPAC name is 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
• PubChem CID: 59248502
• Molecular Formula: C36H50O17
• Molecular Weight: 754.78 g/mol
• Exact Mass: 754.30
• IUPAC Name: 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
• SMILES: C=C(C)C(=O)OCC(COCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C)(COC(=O)CCC(=O)OC)COC(=O)CCC(=O)OC
• InChI: InChI=1S/C36H50O17/c1-23(2)31(41)50-19-35(17-48-29(39)13-11-27(37)45-9,18-49-30(40)14-12-28(38)46-10)15-47-16-36(20-51-32(42)24(3)4,21-52-33(43)25(5)6)22-53-34(44)26(7)8/h1,3,5,7,11-22H2,2,4,6,8-10H3
• InChIKey: XAVSLTBGLNFGIF-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.78
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate (CID 59248502) is 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate.

What is the SMILES notation for 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate?

The canonical SMILES for 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate is C=C(C)C(=O)OCC(COCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C)(COC(=O)CCC(=O)OC)COC(=O)CCC(=O)OC.

What is the InChIKey of 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate?

The InChIKey is XAVSLTBGLNFGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O17/c1-23(2)31(41)50-19-35(17-48-29(39)13-11-27(37)45-9,18-49-30(40)14-12-28(38)46-10)15-47-16-36(20-51-32(42)24(3)4,21-52-33(43)25(5)6)22-53-34(44)26(7)8/h1,3,5,7,11-22H2,2,4,6,8-10H3.

What are the key properties of 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate?

4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate has a molecular weight of 754.78 g/mol, XLogP of 2.45, 26 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate is sourced from PubChem (CID 59248502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).