1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate

C24H32O12 — CID 126609368

IUPAC1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC(CC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C24H32O12/c1-8-24(12-34-21(28)15(5)18(25)31-9-2,13-35-22(29)16(6)19(26)32-10-3)14-36-23(30)17(7)20(27)33-11-4/h5-14H2,1-4H3
InChIKeyWURBHTIAZURHOY-UHFFFAOYSA-N
MW512.51 g/mol
LogP1.37
Rot. Bonds16

About 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate

1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate (PubChem CID 126609368) has the molecular formula C24H32O12 and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate.

Molecular Properties

Compound Name1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate
PubChem CID126609368
Molecular FormulaC24H32O12
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC(CC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C24H32O12/c1-8-24(12-34-21(28)15(5)18(25)31-9-2,13-35-22(29)16(6)19(26)32-10-3)14-36-23(30)17(7)20(27)33-11-4/h5-14H2,1-4H3
InChIKeyWURBHTIAZURHOY-UHFFFAOYSA-N
XLogP1.37
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate?
The IUPAC name of 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate (CID 126609368) is 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate.
What is the SMILES notation for 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate?
The canonical SMILES for 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate is C=C(C(=O)OCC)C(=O)OCC(CC)(COC(=O)C(=C)C(=O)OCC)COC(=O)C(=C)C(=O)OCC.
What is the InChIKey of 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate?
The InChIKey is WURBHTIAZURHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O12/c1-8-24(12-34-21(28)15(5)18(25)31-9-2,13-35-22(29)16(6)19(26)32-10-3)14-36-23(30)17(7)20(27)33-11-4/h5-14H2,1-4H3.
What are the key properties of 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate?
1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate has a molecular weight of 512.51 g/mol, XLogP of 1.37, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,2-bis(2-ethoxycarbonylprop-2-enoyloxymethyl)butyl] 3-O-ethyl 2-methylidenepropanedioate is sourced from PubChem (CID 126609368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).