1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid

C19H36O6 — CID 87989035

IUPAC1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid
SMILESCCCC(C)(C)OOC1CCCCC1(OOC(C)(C)CCC)C(=O)O
InChIInChI=1S/C19H36O6/c1-7-12-17(3,4)23-22-15-11-9-10-14-19(15,16(20)21)25-24-18(5,6)13-8-2/h15H,7-14H2,1-6H3,(H,20,21)
InChIKeyMHZUFAUFRCFBIG-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.81
Rot. Bonds11

About 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid

1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid (PubChem CID 87989035) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid
PubChem CID87989035
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid
SMILESCCCC(C)(C)OOC1CCCCC1(OOC(C)(C)CCC)C(=O)O
InChIInChI=1S/C19H36O6/c1-7-12-17(3,4)23-22-15-11-9-10-14-19(15,16(20)21)25-24-18(5,6)13-8-2/h15H,7-14H2,1-6H3,(H,20,21)
InChIKeyMHZUFAUFRCFBIG-UHFFFAOYSA-N
XLogP4.81
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid (CID 87989035) is 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid is CCCC(C)(C)OOC1CCCCC1(OOC(C)(C)CCC)C(=O)O.
What is the InChIKey of 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid?
The InChIKey is MHZUFAUFRCFBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6/c1-7-12-17(3,4)23-22-15-11-9-10-14-19(15,16(20)21)25-24-18(5,6)13-8-2/h15H,7-14H2,1-6H3,(H,20,21).
What are the key properties of 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid?
1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87989035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).