1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate

C113H204NO45P5 — CID 167571522

About 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate

1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate (PubChem CID 167571522) has the molecular formula C113H204NO45P5 and a molecular weight of 2451.71 g/mol. Its IUPAC name is 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate.

Molecular Properties

• Compound Name: 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate
• PubChem CID: 167571522
• Molecular Formula: C113H204NO45P5
• Molecular Weight: 2451.71 g/mol
• Exact Mass: 2450.24
• IUPAC Name: 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate
• SMILES: CC(=O)/C=C/C(=O)OC(C)C(C)C.CC(=O)/C=C/C(=O)OCC(C)C.CC(=O)CC(C)C.CC(=O)NCC(C)C.CC(=O)OC(C)C(C)C.CCC(C)C.COC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)(C)C(C)C.COC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)C(C)(C)C.COC(=O)OCOP(=O)(OCOC(C)=O)OC(C)(C)C(C)C.COP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1.COP(C)(=O)Cc1ccc(C(=O)OCC(C)C)cc1
• InChI: InChI=1S/C16H25O4P.2C14H27O9P.C14H21O4P.C12H23O9P.C10H16O3.C9H14O3.C7H14O2.C6H13NO.C6H12O.C5H12/c1-12(2)13(3)20-16(17)15-8-6-14(7-9-15)10-11-21(5,18)19-4;1-9(14(5,6)7)21-24(17,22-11(3)19-10(2)15)23-12(4)20-13(16)18-8;1-9(2)14(6,7)23-24(17,21-11(4)19-10(3)15)22-12(5)20-13(16)18-8;1-11(2)9-18-14(15)13-7-5-12(6-8-13)10-19(4,16)17-3;1-9(2)12(4,5)21-22(15,19-7-17-10(3)13)20-8-18-11(14)16-6;1-7(2)9(4)13-10(12)6-5-8(3)11;1-7(2)6-12-9(11)5-4-8(3)10;1-5(2)6(3)9-7(4)8;1-5(2)4-7-6(3)8;1-5(2)4-6(3)7;1-4-5(2)3/h6-9,12-13H,10-11H2,1-5H3;2*9,11-12H,1-8H3;5-8,11H,9-10H2,1-4H3;9H,7-8H2,1-6H3;5-7,9H,1-4H3;4-5,7H,6H2,1-3H3;5-6H,1-4H3;5H,4H2,1-3H3,(H,7,8);5H,4H2,1-3H3;5H,4H2,1-3H3/b;;;;;6-5+;5-4+
• InChIKey: FYVLDTWXDNESNR-GFSSLDIESA-N
• XLogP: 26.71
• TPSA: 584.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 54
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.71
LogP ≤ 5	26.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?

The IUPAC name of 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate (CID 167571522) is 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate.

What is the SMILES notation for 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?

The canonical SMILES for 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate is CC(=O)/C=C/C(=O)OC(C)C(C)C.CC(=O)/C=C/C(=O)OCC(C)C.CC(=O)CC(C)C.CC(=O)NCC(C)C.CC(=O)OC(C)C(C)C.CCC(C)C.COC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)(C)C(C)C.COC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)C(C)(C)C.COC(=O)OCOP(=O)(OCOC(C)=O)OC(C)(C)C(C)C.COP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1.COP(C)(=O)Cc1ccc(C(=O)OCC(C)C)cc1.

What is the InChIKey of 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?

The InChIKey is FYVLDTWXDNESNR-GFSSLDIESA-N. The full InChI is InChI=1S/C16H25O4P.2C14H27O9P.C14H21O4P.C12H23O9P.C10H16O3.C9H14O3.C7H14O2.C6H13NO.C6H12O.C5H12/c1-12(2)13(3)20-16(17)15-8-6-14(7-9-15)10-11-21(5,18)19-4;1-9(14(5,6)7)21-24(17,22-11(3)19-10(2)15)23-12(4)20-13(16)18-8;1-9(2)14(6,7)23-24(17,21-11(4)19-10(3)15)22-12(5)20-13(16)18-8;1-11(2)9-18-14(15)13-7-5-12(6-8-13)10-19(4,16)17-3;1-9(2)12(4,5)21-22(15,19-7-17-10(3)13)20-8-18-11(14)16-6;1-7(2)9(4)13-10(12)6-5-8(3)11;1-7(2)6-12-9(11)5-4-8(3)10;1-5(2)6(3)9-7(4)8;1-5(2)4-7-6(3)8;1-5(2)4-6(3)7;1-4-5(2)3/h6-9,12-13H,10-11H2,1-5H3;2*9,11-12H,1-8H3;5-8,11H,9-10H2,1-4H3;9H,7-8H2,1-6H3;5-7,9H,1-4H3;4-5,7H,6H2,1-3H3;5-6H,1-4H3;5H,4H2,1-3H3,(H,7,8);5H,4H2,1-3H3;5H,4H2,1-3H3/b;;;;;6-5+;5-4+;;;;.

What are the key properties of 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?

1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate has a molecular weight of 2451.71 g/mol, XLogP of 26.71, 54 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[3,3-dimethylbutan-2-yloxy(1-methoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;[2,3-dimethylbutan-2-yloxy(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[methoxy(methyl)phosphoryl]ethyl]benzoate;3-methylbutan-2-yl (E)-4-oxopent-2-enoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[methoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate is sourced from PubChem (CID 167571522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).