bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate

C22H38O6 — CID 139914237

IUPACbis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate
SMILESCCCCC(C)(C)OC(=O)C1CCC(C(=O)OC(C)(C)CCCC)C2OOC12
InChIInChI=1S/C22H38O6/c1-7-9-13-21(3,4)25-19(23)15-11-12-16(18-17(15)27-28-18)20(24)26-22(5,6)14-10-8-2/h15-18H,7-14H2,1-6H3
InChIKeyYSUVUEFRHHKPNE-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.74
Rot. Bonds10

About bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate

bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate (PubChem CID 139914237) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate
PubChem CID139914237
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namebis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate
SMILESCCCCC(C)(C)OC(=O)C1CCC(C(=O)OC(C)(C)CCCC)C2OOC12
InChIInChI=1S/C22H38O6/c1-7-9-13-21(3,4)25-19(23)15-11-12-16(18-17(15)27-28-18)20(24)26-22(5,6)14-10-8-2/h15-18H,7-14H2,1-6H3
InChIKeyYSUVUEFRHHKPNE-UHFFFAOYSA-N
XLogP4.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262655
4-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263047
3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262915
tert-butyl 8-methyl-6,7-dioxabicyclo[3.2.1]octane-2-carboxylate
CID 91248015
2-methylhexan-2-yl N-aminocarbamate
CID 163750703
3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012053
2-methylhexan-2-yl 2-hydroxypropanoate
CID 140737636
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473641
2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
CID 166848189
2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 70933012
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851

Frequently Asked Questions

What is the IUPAC name of bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate?
The IUPAC name of bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate (CID 139914237) is bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate.
What is the SMILES notation for bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate?
The canonical SMILES for bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate is CCCCC(C)(C)OC(=O)C1CCC(C(=O)OC(C)(C)CCCC)C2OOC12.
What is the InChIKey of bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate?
The InChIKey is YSUVUEFRHHKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-7-9-13-21(3,4)25-19(23)15-11-12-16(18-17(15)27-28-18)20(24)26-22(5,6)14-10-8-2/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate?
bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate has a molecular weight of 398.54 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhexan-2-yl) 7,8-dioxabicyclo[4.2.0]octane-2,5-dicarboxylate is sourced from PubChem (CID 139914237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).