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

C52H64O28 — CID 122462236

IUPAC3-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
SMILESC=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=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)C(=O)OCC
InChIInChI=1S/C52H64O28/c1-14-69-39(55)30(7)37(53)20-67-22-51(24-75-45(61)32(9)41(57)71-16-3,25-76-46(62)33(10)42(58)72-17-4)28-79-49(65)36(13)50(66)80-29-52(26-77-47(63)34(11)43(59)73-18-5,27-78-48(64)35(12)44(60)74-19-6)23-68-21-38(54)31(8)40(56)70-15-2/h7-29H2,1-6H3
InChIKeySBTGIWPGNMDMML-UHFFFAOYSA-N
MW1137.06 g/mol
LogP0.66
Rot. Bonds40

About 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]-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 (PubChem CID 122462236) has the molecular formula C52H64O28 and a molecular weight of 1137.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID122462236
Molecular FormulaC52H64O28
Molecular Weight1137.06 g/mol
Exact Mass1136.36
IUPAC Name3-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
SMILESC=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=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)C(=O)OCC
InChIInChI=1S/C52H64O28/c1-14-69-39(55)30(7)37(53)20-67-22-51(24-75-45(61)32(9)41(57)71-16-3,25-76-46(62)33(10)42(58)72-17-4)28-79-49(65)36(13)50(66)80-29-52(26-77-47(63)34(11)43(59)73-18-5,27-78-48(64)35(12)44(60)74-19-6)23-68-21-38(54)31(8)40(56)70-15-2/h7-29H2,1-6H3
InChIKeySBTGIWPGNMDMML-UHFFFAOYSA-N
XLogP0.66
TPSA368.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.06
LogP ≤ 50.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C(=O)COCC(COC(=O)C(=C)C(=O)OCC)(COC(=O)C(=C)C(=O)OCC)COC(=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)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is SBTGIWPGNMDMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O28/c1-14-69-39(55)30(7)37(53)20-67-22-51(24-75-45(61)32(9)41(57)71-16-3,25-76-46(62)33(10)42(58)72-17-4)28-79-49(65)36(13)50(66)80-29-52(26-77-47(63)34(11)43(59)73-18-5,27-78-48(64)35(12)44(60)74-19-6)23-68-21-38(54)31(8)40(56)70-15-2/h7-29H2,1-6H3.
What are the key properties of 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]-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 has a molecular weight of 1137.06 g/mol, XLogP of 0.66, 40 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]-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 is sourced from PubChem (CID 122462236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).