methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate

C16H28O6 — CID 21053422

IUPACmethyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate
SMILESCCC(C)(COOCC1CCCCC1C(=O)OC)C(=O)OC
InChIInChI=1S/C16H28O6/c1-5-16(2,15(18)20-4)11-22-21-10-12-8-6-7-9-13(12)14(17)19-3/h12-13H,5-11H2,1-4H3
InChIKeyWOZJRLVJBFJMNS-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.50
Rot. Bonds8

About methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate

methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 21053422) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate
PubChem CID21053422
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namemethyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate
SMILESCCC(C)(COOCC1CCCCC1C(=O)OC)C(=O)OC
InChIInChI=1S/C16H28O6/c1-5-16(2,15(18)20-4)11-22-21-10-12-8-6-7-9-13(12)14(17)19-3/h12-13H,5-11H2,1-4H3
InChIKeyWOZJRLVJBFJMNS-UHFFFAOYSA-N
XLogP2.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.50
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

1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Diethyl 2-methylcyclohexane-1,1-dicarboxylate
CID 272780
cis-dibutyl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849278
trans-dibutyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 14849279
1,2-Cyclohexanedicarboxylic acid, ethyl hexyl ester
CID 66983534
1,2-Cyclohexanedicarboxylic acid, butyl isobutyl ester
CID 66983579
1,2-Cyclohexanedicarboxylic acid, heptyl methyl ester
CID 66983626
1,2-Cyclohexanedicarboxylic acid, methyl octyl ester
CID 66983766
1,2-Cyclohexanedicarboxylic acid, hexyl propyl ester
CID 66983839
1,2-Cyclohexanedicarboxylic acid, butyl pentyl ester
CID 66983925
1,2-Cyclohexanedicarboxylic acid, isobutyl pentyl ester
CID 66984277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate (CID 21053422) is methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate is CCC(C)(COOCC1CCCCC1C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate?
The InChIKey is WOZJRLVJBFJMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-5-16(2,15(18)20-4)11-22-21-10-12-8-6-7-9-13(12)14(17)19-3/h12-13H,5-11H2,1-4H3.
What are the key properties of methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate?
methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 316.39 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 21053422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).