bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate

C32H50O8 — CID 67882160

IUPACbis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
SMILESCC(C)C(=O)OCC(C)(C)C(OC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C)C(C)C
InChIInChI=1S/C32H50O8/c1-19(2)25(31(9,10)17-37-27(33)21(5)6)39-29(35)23-15-13-14-16-24(23)30(36)40-26(20(3)4)32(11,12)18-38-28(34)22(7)8/h13-16,19-22,25-26H,17-18H2,1-12H3
InChIKeyWVBQBNXIWMUXOU-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.50
Rot. Bonds14

About bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate

bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate (PubChem CID 67882160) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
PubChem CID67882160
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Namebis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
SMILESCC(C)C(=O)OCC(C)(C)C(OC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C)C(C)C
InChIInChI=1S/C32H50O8/c1-19(2)25(31(9,10)17-37-27(33)21(5)6)39-29(35)23-15-13-14-16-24(23)30(36)40-26(20(3)4)32(11,12)18-38-28(34)22(7)8/h13-16,19-22,25-26H,17-18H2,1-12H3
InChIKeyWVBQBNXIWMUXOU-UHFFFAOYSA-N
XLogP6.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
bis[2,4,4-trimethyl-5-(2-methylpropanoyloxy)-6-phenylhexan-3-yl] benzene-1,2-dicarboxylate
CID 66627159
3-[1-(5-carboxypentanoyloxy)-2,2,4-trimethylpentan-3-yl]oxycarbonylbenzoic acid
CID 69054041
carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)
CID 173415673
(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid
CID 102177244
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate
CID 163676476
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal
CID 88609454
trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide
CID 24833497
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717

Frequently Asked Questions

What is the IUPAC name of bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate (CID 67882160) is bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate is CC(C)C(=O)OCC(C)(C)C(OC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)(C)COC(=O)C(C)C)C(C)C.
What is the InChIKey of bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
The InChIKey is WVBQBNXIWMUXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O8/c1-19(2)25(31(9,10)17-37-27(33)21(5)6)39-29(35)23-15-13-14-16-24(23)30(36)40-26(20(3)4)32(11,12)18-38-28(34)22(7)8/h13-16,19-22,25-26H,17-18H2,1-12H3.
What are the key properties of bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate?
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate has a molecular weight of 562.74 g/mol, XLogP of 6.50, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 67882160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).