bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate

C38H58O12 — CID 170682365

IUPACbis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)CCCCCCCCCCC(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C38H58O12/c1-27(2)33(41)47-23-37(9,24-48-34(42)28(3)4)21-45-31(39)19-17-15-13-11-12-14-16-18-20-32(40)46-22-38(10,25-49-35(43)29(5)6)26-50-36(44)30(7)8/h1,3,5,7,11-26H2,2,4,6,8-10H3
InChIKeyAJCSKCUNNLOLON-UHFFFAOYSA-N
MW706.87 g/mol
LogP6.46
Rot. Bonds27

About bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate

bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate (PubChem CID 170682365) has the molecular formula C38H58O12 and a molecular weight of 706.87 g/mol. Its IUPAC name is bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate.

Molecular Properties

Compound Namebis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
PubChem CID170682365
Molecular FormulaC38H58O12
Molecular Weight706.87 g/mol
Exact Mass706.39
IUPAC Namebis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)CCCCCCCCCCC(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C38H58O12/c1-27(2)33(41)47-23-37(9,24-48-34(42)28(3)4)21-45-31(39)19-17-15-13-11-12-14-16-18-20-32(40)46-22-38(10,25-49-35(43)29(5)6)26-50-36(44)30(7)8/h1,3,5,7,11-26H2,2,4,6,8-10H3
InChIKeyAJCSKCUNNLOLON-UHFFFAOYSA-N
XLogP6.46
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
CID 155658735
[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 165366272
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
CID 170682322
[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
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid
CID 58971330
[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate
CID 175637149

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate?
The IUPAC name of bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate (CID 170682365) is bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate.
What is the SMILES notation for bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate?
The canonical SMILES for bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate is C=C(C)C(=O)OCC(C)(COC(=O)CCCCCCCCCCC(=O)OCC(C)(COC(=O)C(=C)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] dodecanedioate?
The InChIKey is AJCSKCUNNLOLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O12/c1-27(2)33(41)47-23-37(9,24-48-34(42)28(3)4)21-45-31(39)19-17-15-13-11-12-14-16-18-20-32(40)46-22-38(10,25-49-35(43)29(5)6)26-50-36(44)30(7)8/h1,3,5,7,11-26H2,2,4,6,8-10H3.
What are the key properties of bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate?
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate has a molecular weight of 706.87 g/mol, XLogP of 6.46, 27 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] dodecanedioate is sourced from PubChem (CID 170682365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).