dioctadecyl cyclohexane-1,2-dicarboperoxoate

C44H84O6 — CID 139841843

IUPACdioctadecyl cyclohexane-1,2-dicarboperoxoate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)C1CCCCC1C(=O)OOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47-49-43(45)41-37-33-34-38-42(41)44(46)50-48-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3
InChIKeyYGQDVKVCYXAGOD-UHFFFAOYSA-N
MW709.15 g/mol
LogP14.27
Rot. Bonds38

About dioctadecyl cyclohexane-1,2-dicarboperoxoate

dioctadecyl cyclohexane-1,2-dicarboperoxoate (PubChem CID 139841843) has the molecular formula C44H84O6 and a molecular weight of 709.15 g/mol. Its IUPAC name is dioctadecyl cyclohexane-1,2-dicarboperoxoate.

Molecular Properties

Compound Namedioctadecyl cyclohexane-1,2-dicarboperoxoate
PubChem CID139841843
Molecular FormulaC44H84O6
Molecular Weight709.15 g/mol
Exact Mass708.63
IUPAC Namedioctadecyl cyclohexane-1,2-dicarboperoxoate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)C1CCCCC1C(=O)OOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47-49-43(45)41-37-33-34-38-42(41)44(46)50-48-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3
InChIKeyYGQDVKVCYXAGOD-UHFFFAOYSA-N
XLogP14.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
heptadecyl carbamoperoxoate
CID 90932133
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129

Frequently Asked Questions

What is the IUPAC name of dioctadecyl cyclohexane-1,2-dicarboperoxoate?
The IUPAC name of dioctadecyl cyclohexane-1,2-dicarboperoxoate (CID 139841843) is dioctadecyl cyclohexane-1,2-dicarboperoxoate.
What is the SMILES notation for dioctadecyl cyclohexane-1,2-dicarboperoxoate?
The canonical SMILES for dioctadecyl cyclohexane-1,2-dicarboperoxoate is CCCCCCCCCCCCCCCCCCOOC(=O)C1CCCCC1C(=O)OOCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl cyclohexane-1,2-dicarboperoxoate?
The InChIKey is YGQDVKVCYXAGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47-49-43(45)41-37-33-34-38-42(41)44(46)50-48-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3.
What are the key properties of dioctadecyl cyclohexane-1,2-dicarboperoxoate?
dioctadecyl cyclohexane-1,2-dicarboperoxoate has a molecular weight of 709.15 g/mol, XLogP of 14.27, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl cyclohexane-1,2-dicarboperoxoate is sourced from PubChem (CID 139841843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).