bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate

C34H42O12 — CID 139753274

IUPACbis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)c1ccccc1C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C34H42O12/c1-21(2)27(35)41-15-33(9,16-42-28(36)22(3)4)19-45-31(39)25-13-11-12-14-26(25)32(40)46-20-34(10,17-43-29(37)23(5)6)18-44-30(38)24(7)8/h11-14H,1,3,5,7,15-20H2,2,4,6,8-10H3
InChIKeyMRIFCWHOIBGOQD-UHFFFAOYSA-N
MW642.70 g/mol
LogP4.49
Rot. Bonds18

About bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate

bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate (PubChem CID 139753274) has the molecular formula C34H42O12 and a molecular weight of 642.70 g/mol. Its IUPAC name is bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate
PubChem CID139753274
Molecular FormulaC34H42O12
Molecular Weight642.70 g/mol
Exact Mass642.27
IUPAC Namebis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)c1ccccc1C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C34H42O12/c1-21(2)27(35)41-15-33(9,16-42-28(36)22(3)4)19-45-31(39)25-13-11-12-14-26(25)32(40)46-20-34(10,17-43-29(37)23(5)6)18-44-30(38)24(7)8/h11-14H,1,3,5,7,15-20H2,2,4,6,8-10H3
InChIKeyMRIFCWHOIBGOQD-UHFFFAOYSA-N
XLogP4.49
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
[2-[[hydroxy-[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87503837
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
[1-hydroxy-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate;phthalic acid
CID 174415420

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate (CID 139753274) is bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate is C=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)c1ccccc1C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate?
The InChIKey is MRIFCWHOIBGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O12/c1-21(2)27(35)41-15-33(9,16-42-28(36)22(3)4)19-45-31(39)25-13-11-12-14-26(25)32(40)46-20-34(10,17-43-29(37)23(5)6)18-44-30(38)24(7)8/h11-14H,1,3,5,7,15-20H2,2,4,6,8-10H3.
What are the key properties of bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate?
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate has a molecular weight of 642.70 g/mol, XLogP of 4.49, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139753274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).