1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate

C48H70O27 — CID 161437300

IUPAC1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCCOCC(COCCOC(=O)C(=C)C(=O)OCC)OCCO.C=C(C(=O)OCC)C(=O)OCCOCC(COCCOC(=O)C(=C)C(=O)OCC)OCCOC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C27H38O15.C21H32O12/c1-7-36-22(28)18(4)25(31)40-12-10-34-16-21(39-14-15-42-27(33)20(6)24(30)38-9-3)17-35-11-13-41-26(32)19(5)23(29)37-8-2;1-5-29-18(23)15(3)20(25)32-11-9-27-13-17(31-8-7-22)14-28-10-12-33-21(26)16(4)19(24)30-6-2/h21H,4-17H2,1-3H3;17,22H,3-14H2,1-2H3
InChIKeyVYUUKPIZDANKBH-UHFFFAOYSA-N
MW1079.06 g/mol
LogP0.11
Rot. Bonds42

About 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate

1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate (PubChem CID 161437300) has the molecular formula C48H70O27 and a molecular weight of 1079.06 g/mol. Its IUPAC name is 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate.

Molecular Properties

Compound Name1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate
PubChem CID161437300
Molecular FormulaC48H70O27
Molecular Weight1079.06 g/mol
Exact Mass1078.41
IUPAC Name1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCCOCC(COCCOC(=O)C(=C)C(=O)OCC)OCCO.C=C(C(=O)OCC)C(=O)OCCOCC(COCCOC(=O)C(=C)C(=O)OCC)OCCOC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C27H38O15.C21H32O12/c1-7-36-22(28)18(4)25(31)40-12-10-34-16-21(39-14-15-42-27(33)20(6)24(30)38-9-3)17-35-11-13-41-26(32)19(5)23(29)37-8-2;1-5-29-18(23)15(3)20(25)32-11-9-27-13-17(31-8-7-22)14-28-10-12-33-21(26)16(4)19(24)30-6-2/h21H,4-17H2,1-3H3;17,22H,3-14H2,1-2H3
InChIKeyVYUUKPIZDANKBH-UHFFFAOYSA-N
XLogP0.11
TPSA338.61 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.06
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate?
The IUPAC name of 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate (CID 161437300) is 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate.
What is the SMILES notation for 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate?
The canonical SMILES for 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate is C=C(C(=O)OCC)C(=O)OCCOCC(COCCOC(=O)C(=C)C(=O)OCC)OCCO.C=C(C(=O)OCC)C(=O)OCCOCC(COCCOC(=O)C(=C)C(=O)OCC)OCCOC(=O)C(=C)C(=O)OCC.
What is the InChIKey of 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate?
The InChIKey is VYUUKPIZDANKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O15.C21H32O12/c1-7-36-22(28)18(4)25(31)40-12-10-34-16-21(39-14-15-42-27(33)20(6)24(30)38-9-3)17-35-11-13-41-26(32)19(5)23(29)37-8-2;1-5-29-18(23)15(3)20(25)32-11-9-27-13-17(31-8-7-22)14-28-10-12-33-21(26)16(4)19(24)30-6-2/h21H,4-17H2,1-3H3;17,22H,3-14H2,1-2H3.
What are the key properties of 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate?
1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate has a molecular weight of 1079.06 g/mol, XLogP of 0.11, 42 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate is sourced from PubChem (CID 161437300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).