1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate

C90H148O36 — CID 160727015

About 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate

1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate (PubChem CID 160727015) has the molecular formula C90H148O36 and a molecular weight of 1806.14 g/mol. Its IUPAC name is 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate
• PubChem CID: 160727015
• Molecular Formula: C90H148O36
• Molecular Weight: 1806.14 g/mol
• Exact Mass: 1804.98
• IUPAC Name: 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate
• SMILES: C=C(C(=O)OC)C(C)(C)C(=O)OCC(CC)(COC)COC(=O)C(C)(C)C(=C)C(=O)OC.C=C(C(=O)OCC(CC)(COC)COC(=O)C(=C)C(C)(C)C(=O)OC)C(C)(C)C(=O)OC.CCC(COC)(COC(=O)C(C)(C)C(=O)OC)COC(=O)C(C)(C)C(=O)OC.CCC(COC)(COC(=O)C(C)(C)C(C)(C)C(=O)OC)COC(=O)C(C)(C)C(C)(C)C(=O)OC
• InChI: InChI=1S/C25H44O9.2C23H36O9.C19H32O9/c1-13-25(14-30-10,15-33-19(28)23(6,7)21(2,3)17(26)31-11)16-34-20(29)24(8,9)22(4,5)18(27)32-12;1-11-23(12-28-8,13-31-17(24)15(2)21(4,5)19(26)29-9)14-32-18(25)16(3)22(6,7)20(27)30-10;1-11-23(12-28-8,13-31-19(26)21(4,5)15(2)17(24)29-9)14-32-20(27)22(6,7)16(3)18(25)30-10;1-9-19(10-24-6,11-27-15(22)17(2,3)13(20)25-7)12-28-16(23)18(4,5)14(21)26-8/h13-16H2,1-12H3;2*2-3,11-14H2,1,4-10H3;9-12H2,1-8H3
• InChIKey: RTVNNCLKJCVBMT-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 457.72 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 50
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.14
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate?

The IUPAC name of 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate (CID 160727015) is 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate.

What is the SMILES notation for 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate?

The canonical SMILES for 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate is C=C(C(=O)OC)C(C)(C)C(=O)OCC(CC)(COC)COC(=O)C(C)(C)C(=C)C(=O)OC.C=C(C(=O)OCC(CC)(COC)COC(=O)C(=C)C(C)(C)C(=O)OC)C(C)(C)C(=O)OC.CCC(COC)(COC(=O)C(C)(C)C(=O)OC)COC(=O)C(C)(C)C(=O)OC.CCC(COC)(COC(=O)C(C)(C)C(C)(C)C(=O)OC)COC(=O)C(C)(C)C(C)(C)C(=O)OC.

What is the InChIKey of 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate?

The InChIKey is RTVNNCLKJCVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O9.2C23H36O9.C19H32O9/c1-13-25(14-30-10,15-33-19(28)23(6,7)21(2,3)17(26)31-11)16-34-20(29)24(8,9)22(4,5)18(27)32-12;1-11-23(12-28-8,13-31-17(24)15(2)21(4,5)19(26)29-9)14-32-18(25)16(3)22(6,7)20(27)30-10;1-11-23(12-28-8,13-31-19(26)21(4,5)15(2)17(24)29-9)14-32-20(27)22(6,7)16(3)18(25)30-10;1-9-19(10-24-6,11-27-15(22)17(2,3)13(20)25-7)12-28-16(23)18(4,5)14(21)26-8/h13-16H2,1-12H3;2*2-3,11-14H2,1,4-10H3;9-12H2,1-8H3.

What are the key properties of 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate?

1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate has a molecular weight of 1806.14 g/mol, XLogP of 10.33, 50 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[(3-methoxycarbonyl-2,2-dimethylbut-3-enoyl)oxymethyl]-2-(methoxymethyl)butyl] 4-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;4-O-[2-[(4-methoxy-3,3-dimethyl-2-methylidene-4-oxobutanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethyl-3-methylidenebutanedioate;3-O-[2-[(3-methoxy-2,2-dimethyl-3-oxopropanoyl)oxymethyl]-2-(methoxymethyl)butyl] 1-O-methyl 2,2-dimethylpropanedioate;4-O-[2-(methoxymethyl)-2-[(4-methoxy-2,2,3,3-tetramethyl-4-oxobutanoyl)oxymethyl]butyl] 1-O-methyl 2,2,3,3-tetramethylbutanedioate is sourced from PubChem (CID 160727015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).