3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate

C53H66O28 — CID 122451152

IUPAC3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)COCC(CCOC(=O)C(=C)C(=O)OCC(COCC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C53H66O28/c1-14-70-40(56)31(7)38(54)22-68-24-52(26-77-47(63)33(9)42(58)72-16-3,27-78-48(64)34(10)43(59)73-17-4)20-21-76-46(62)37(13)51(67)81-30-53(28-79-49(65)35(11)44(60)74-18-5,29-80-50(66)36(12)45(61)75-19-6)25-69-23-39(55)32(8)41(57)71-15-2/h7-30H2,1-6H3
InChIKeyQMBJTRGQCOPIQN-UHFFFAOYSA-N
MW1151.08 g/mol
LogP1.05
Rot. Bonds41

About 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate

3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate (PubChem CID 122451152) has the molecular formula C53H66O28 and a molecular weight of 1151.08 g/mol. Its IUPAC name is 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate.

Molecular Properties

Compound Name3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate
PubChem CID122451152
Molecular FormulaC53H66O28
Molecular Weight1151.08 g/mol
Exact Mass1150.37
IUPAC Name3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)COCC(CCOC(=O)C(=C)C(=O)OCC(COCC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C53H66O28/c1-14-70-40(56)31(7)38(54)22-68-24-52(26-77-47(63)33(9)42(58)72-16-3,27-78-48(64)34(10)43(59)73-17-4)20-21-76-46(62)37(13)51(67)81-30-53(28-79-49(65)35(11)44(60)74-18-5,29-80-50(66)36(12)45(61)75-19-6)25-69-23-39(55)32(8)41(57)71-15-2/h7-30H2,1-6H3
InChIKeyQMBJTRGQCOPIQN-UHFFFAOYSA-N
XLogP1.05
TPSA368.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds41
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.08
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate with MolForge

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Related Compounds

Ethyl 4-butoxy-2-methylidene-3-oxobutanoate
CID 117948051
3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate
CID 122451149
3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate
CID 122462236
Bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate
CID 139902502
1-O-[2-[(4-hydroxy-2-methylidene-3-oxobutanoyl)oxymethyl]-2-(2-methoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-methyl 2-methylidenepropanedioate
CID 145760230
2,2-Bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate
CID 146310825
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;methane;2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 157603518
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 157739620
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;2-O-[2-(methoxymethyl)-2-[(2-methoxy-2-oxoacetyl)oxymethyl]butyl] 1-O-methyl oxalate;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 158223898
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 159589080
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
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tris(diethyl 2-methylidenepropanedioate);3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-2-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxymethyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)propyl] 1-O-ethyl 2-methylidenepropanedioate;3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate;1-O-ethyl 3-O-[2-methyl-3-(2-methylpropoxy)-3-oxopropyl] 2-methylidenepropanedioate;2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 162117089

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate?
The IUPAC name of 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate (CID 122451152) is 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate.
What is the SMILES notation for 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate?
The canonical SMILES for 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate is C=C(C(=O)COCC(CCOC(=O)C(=C)C(=O)OCC(COCC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate?
The InChIKey is QMBJTRGQCOPIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66O28/c1-14-70-40(56)31(7)38(54)22-68-24-52(26-77-47(63)33(9)42(58)72-16-3,27-78-48(64)34(10)43(59)73-17-4)20-21-76-46(62)37(13)51(67)81-30-53(28-79-49(65)35(11)44(60)74-18-5,29-80-50(66)36(12)45(61)75-19-6)25-69-23-39(55)32(8)41(57)71-15-2/h7-30H2,1-6H3.
What are the key properties of 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate?
3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate has a molecular weight of 1151.08 g/mol, XLogP of 1.05, 41 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-4-[2-[2-[(3-ethoxycarbonyl-2-oxobut-3-enoxy)methyl]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propoxy]carbonylprop-2-enoyloxy]-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 1-O-ethyl 2-methylidenepropanedioate is sourced from PubChem (CID 122451152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).