3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane

C19H38O4 — CID 101294678

IUPAC3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
SMILESCCC(C)(CC)OOC1(OOC(C)(CC)CC)CCCC(C)C1
InChIInChI=1S/C19H38O4/c1-8-17(6,9-2)20-22-19(14-12-13-16(5)15-19)23-21-18(7,10-3)11-4/h16H,8-15H2,1-7H3
InChIKeyUBWRUJMYZOUBTD-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.95
Rot. Bonds10

About 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane

3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane (PubChem CID 101294678) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane.

Molecular Properties

Compound Name3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
PubChem CID101294678
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
SMILESCCC(C)(CC)OOC1(OOC(C)(CC)CC)CCCC(C)C1
InChIInChI=1S/C19H38O4/c1-8-17(6,9-2)20-22-19(14-12-13-16(5)15-19)23-21-18(7,10-3)11-4/h16H,8-15H2,1-7H3
InChIKeyUBWRUJMYZOUBTD-UHFFFAOYSA-N
XLogP5.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765
1-[1-[3-[1-[4,4-bis(tert-butylperoxy)cyclohexyl]-2-methylbutan-2-yl]peroxy-3-(2-methylbutan-2-ylperoxy)cyclohexyl]-2-methylpropan-2-yl]peroxy-1-tert-butylperoxy-3,3,5-trimethylcyclohexane
CID 170030158
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749
1-ethyl-3-methylcyclohexan-1-amine
CID 43809340
1,1-diethyl-3-methylcyclohexane
CID 19090157
1,1-bis(ethylsulfonyl)-3-methylcyclohexane
CID 121220475
(3S)-1-ethyl-1,3-dimethylcyclohexane
CID 145106781
1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
CID 87098085
1-(1-ethoxy-3-methylcyclohexyl)-2,2-dimethylpropan-1-ol
CID 116755351
3-methyl-3-(3-methylpentan-3-ylperoxy)pentane
CID 19875132
1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane
CID 141049093
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane?
The IUPAC name of 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane (CID 101294678) is 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane.
What is the SMILES notation for 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane?
The canonical SMILES for 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane is CCC(C)(CC)OOC1(OOC(C)(CC)CC)CCCC(C)C1.
What is the InChIKey of 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane?
The InChIKey is UBWRUJMYZOUBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-8-17(6,9-2)20-22-19(14-12-13-16(5)15-19)23-21-18(7,10-3)11-4/h16H,8-15H2,1-7H3.
What are the key properties of 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane?
3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane has a molecular weight of 330.51 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane is sourced from PubChem (CID 101294678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).