4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane

C23H46O4 — CID 101294792

IUPAC4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
SMILESCCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)CCC(C)CC1
InChIInChI=1S/C23H46O4/c1-8-10-12-16-21(4,5)24-26-23(18-14-20(3)15-19-23)27-25-22(6,7)17-13-11-9-2/h20H,8-19H2,1-7H3
InChIKeyQDPXASHSDXSHJG-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.51
Rot. Bonds14

About 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane

4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane (PubChem CID 101294792) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
PubChem CID101294792
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
SMILESCCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)CCC(C)CC1
InChIInChI=1S/C23H46O4/c1-8-10-12-16-21(4,5)24-26-23(18-14-20(3)15-19-23)27-25-22(6,7)17-13-11-9-2/h20H,8-19H2,1-7H3
InChIKeyQDPXASHSDXSHJG-UHFFFAOYSA-N
XLogP7.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The IUPAC name of 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane (CID 101294792) is 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The canonical SMILES for 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane is CCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)CCC(C)CC1.
What is the InChIKey of 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The InChIKey is QDPXASHSDXSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-8-10-12-16-21(4,5)24-26-23(18-14-20(3)15-19-23)27-25-22(6,7)17-13-11-9-2/h20H,8-19H2,1-7H3.
What are the key properties of 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane has a molecular weight of 386.62 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 101294792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).