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

C30H38O16 — CID 122451149

IUPAC3-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
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)C(=O)OCC
InChIInChI=1S/C30H38O16/c1-9-40-23(32)18(5)22(31)13-39-14-30(15-44-27(36)19(6)24(33)41-10-2,16-45-28(37)20(7)25(34)42-11-3)17-46-29(38)21(8)26(35)43-12-4/h5-17H2,1-4H3
InChIKeyVXDLPJNIRBJMLI-UHFFFAOYSA-N
MW654.62 g/mol
LogP0.67
Rot. Bonds22

About 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

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 (PubChem CID 122451149) has the molecular formula C30H38O16 and a molecular weight of 654.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID122451149
Molecular FormulaC30H38O16
Molecular Weight654.62 g/mol
Exact Mass654.22
IUPAC Name3-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
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)C(=O)OCC
InChIInChI=1S/C30H38O16/c1-9-40-23(32)18(5)22(31)13-39-14-30(15-44-27(36)19(6)24(33)41-10-2,16-45-28(37)20(7)25(34)42-11-3)17-46-29(38)21(8)26(35)43-12-4/h5-17H2,1-4H3
InChIKeyVXDLPJNIRBJMLI-UHFFFAOYSA-N
XLogP0.67
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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]-3-(2-ethoxycarbonylprop-2-enoyloxy)-2-(2-ethoxycarbonylprop-2-enoyloxymethyl)propyl] 1-O-ethyl 2-methylidenepropanedioate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is VXDLPJNIRBJMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O16/c1-9-40-23(32)18(5)22(31)13-39-14-30(15-44-27(36)19(6)24(33)41-10-2,16-45-28(37)20(7)25(34)42-11-3)17-46-29(38)21(8)26(35)43-12-4/h5-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 654.62 g/mol, XLogP of 0.67, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122451149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).