1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate

C106H193NO37P4 — CID 167623740

IUPAC1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate
SMILESC.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.CCOC(=O)/C=C/C(=O)OC(C)C(C)C.CCOC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)(C)C(C)C.CCOC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)C(C)C.CCOP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1.CCOP(C)(=O)Cc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C17H27O4P.C15H29O9P.C15H23O4P.C14H27O9P.C11H18O4.C9H14O3.C7H14O2.C6H13NO.C6H12O.C5H12.CH4/c1-6-20-22(5,19)12-11-15-7-9-16(10-8-15)17(18)21-14(4)13(2)3;1-9-19-14(17)21-13(6)23-25(18,22-12(5)20-11(4)16)24-15(7,8)10(2)3;1-5-19-20(4,17)11-13-6-8-14(9-7-13)15(16)18-10-12(2)3;1-8-18-14(16)20-13(7)23-24(17,21-10(4)9(2)3)22-12(6)19-11(5)15;1-5-14-10(12)6-7-11(13)15-9(4)8(2)3;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;/h7-10,13-14H,6,11-12H2,1-5H3;10,12-13H,9H2,1-8H3;6-9,12H,5,10-11H2,1-4H3;9-10,12-13H,8H2,1-7H3;6-9H,5H2,1-4H3;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;1H4/b;;;;7-6+;5-4+;;;;;
InChIKeyMUIUQJGVIBUPAK-BKGQPZSRSA-N
MW2197.58 g/mol
LogP25.65
Rot. Bonds51

About 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate

1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate (PubChem CID 167623740) has the molecular formula C106H193NO37P4 and a molecular weight of 2197.58 g/mol. Its IUPAC name is 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate.

Molecular Properties

Compound Name1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate
PubChem CID167623740
Molecular FormulaC106H193NO37P4
Molecular Weight2197.58 g/mol
Exact Mass2196.22
IUPAC Name1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate
SMILESC.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.CCOC(=O)/C=C/C(=O)OC(C)C(C)C.CCOC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)(C)C(C)C.CCOC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)C(C)C.CCOP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1.CCOP(C)(=O)Cc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C17H27O4P.C15H29O9P.C15H23O4P.C14H27O9P.C11H18O4.C9H14O3.C7H14O2.C6H13NO.C6H12O.C5H12.CH4/c1-6-20-22(5,19)12-11-15-7-9-16(10-8-15)17(18)21-14(4)13(2)3;1-9-19-14(17)21-13(6)23-25(18,22-12(5)20-11(4)16)24-15(7,8)10(2)3;1-5-19-20(4,17)11-13-6-8-14(9-7-13)15(16)18-10-12(2)3;1-8-18-14(16)20-13(7)23-24(17,21-10(4)9(2)3)22-12(6)19-11(5)15;1-5-14-10(12)6-7-11(13)15-9(4)8(2)3;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;/h7-10,13-14H,6,11-12H2,1-5H3;10,12-13H,9H2,1-8H3;6-9,12H,5,10-11H2,1-4H3;9-10,12-13H,8H2,1-7H3;6-9H,5H2,1-4H3;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;1H4/b;;;;7-6+;5-4+;;;;;
InChIKeyMUIUQJGVIBUPAK-BKGQPZSRSA-N
XLogP25.65
TPSA486.82 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds51
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002197.58
LogP ≤ 525.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

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'}

Analyze 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate with MolForge

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Related Compounds

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
3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate
CID 122695164
1-[1-acetyloxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-[1-acetyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;[acetyloxymethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxymethyl acetate;[acetyloxymethoxy(3-methylbutan-2-yloxy)phosphoryl]oxymethyl acetate;bis(2,3-dimethylbutan-2-yl acetate);[methoxycarbonyloxymethoxy(3-methylbutan-2-yloxy)phosphoryl]oxymethyl acetate;2-[methoxy(methyl)phosphoryl]oxy-2,3-dimethylbutane;2-[methoxy(methyl)phosphoryl]oxy-3-methylbutane;bis(3-methylbutan-2-yl acetate)
CID 167543544
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
3-methylbutan-2-yl (E)-4-oxopent-2-enoate
CID 122695142
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine
CID 88887046
4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate
CID 90878088
ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
CID 165350906
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381
(3-acetamido-2-hydroxypropyl) 4-chlorobenzoate
CID 139815315

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?
The IUPAC name of 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate (CID 167623740) is 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate.
What is the SMILES notation for 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?
The canonical SMILES for 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate is 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.CCOC(=O)/C=C/C(=O)OC(C)C(C)C.CCOC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)(C)C(C)C.CCOC(=O)OC(C)OP(=O)(OC(C)OC(C)=O)OC(C)C(C)C.CCOP(C)(=O)CCc1ccc(C(=O)OC(C)C(C)C)cc1.CCOP(C)(=O)Cc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?
The InChIKey is MUIUQJGVIBUPAK-BKGQPZSRSA-N. The full InChI is InChI=1S/C17H27O4P.C15H29O9P.C15H23O4P.C14H27O9P.C11H18O4.C9H14O3.C7H14O2.C6H13NO.C6H12O.C5H12.CH4/c1-6-20-22(5,19)12-11-15-7-9-16(10-8-15)17(18)21-14(4)13(2)3;1-9-19-14(17)21-13(6)23-25(18,22-12(5)20-11(4)16)24-15(7,8)10(2)3;1-5-19-20(4,17)11-13-6-8-14(9-7-13)15(16)18-10-12(2)3;1-8-18-14(16)20-13(7)23-24(17,21-10(4)9(2)3)22-12(6)19-11(5)15;1-5-14-10(12)6-7-11(13)15-9(4)8(2)3;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;/h7-10,13-14H,6,11-12H2,1-5H3;10,12-13H,9H2,1-8H3;6-9,12H,5,10-11H2,1-4H3;9-10,12-13H,8H2,1-7H3;6-9H,5H2,1-4H3;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;1H4/b;;;;7-6+;5-4+;;;;;.
What are the key properties of 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate?
1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate has a molecular weight of 2197.58 g/mol, XLogP of 25.65, 51 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethylbutan-2-yloxy(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl acetate;1-[1-ethoxycarbonyloxyethoxy(3-methylbutan-2-yloxy)phosphoryl]oxyethyl acetate;1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate;methane;2-methylbutane;3-methylbutan-2-yl acetate;3-methylbutan-2-yl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]benzoate;4-methylpentan-2-one;N-(2-methylpropyl)acetamide;2-methylpropyl 4-[[ethoxy(methyl)phosphoryl]methyl]benzoate;2-methylpropyl (E)-4-oxopent-2-enoate is sourced from PubChem (CID 167623740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).