1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane

C21H42O4 — CID 101294765

IUPAC1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCCC(C)C1
InChIInChI=1S/C21H42O4/c1-8-19(9-2,10-3)22-24-21(16-14-15-18(7)17-21)25-23-20(11-4,12-5)13-6/h18H,8-17H2,1-7H3
InChIKeyODWGWTCJGQZNGA-UHFFFAOYSA-N
MW358.56 g/mol
LogP6.73
Rot. Bonds12

About 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane

1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane (PubChem CID 101294765) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane.

Molecular Properties

Compound Name1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
PubChem CID101294765
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
SMILESCCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCCC(C)C1
InChIInChI=1S/C21H42O4/c1-8-19(9-2,10-3)22-24-21(16-14-15-18(7)17-21)25-23-20(11-4,12-5)13-6/h18H,8-17H2,1-7H3
InChIKeyODWGWTCJGQZNGA-UHFFFAOYSA-N
XLogP6.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 56.73
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

3-methyl-1,1-bis(3-methylpentan-3-ylperoxy)cyclohexane
CID 101294678
1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
CID 101294775
1,1-bis(3-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820
1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
CID 101294828
5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
CID 101294788
1-ethyl-3-methylcyclohexan-1-amine
CID 43809340
1,1-diethyl-3-methylcyclohexane
CID 19090157
2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
CID 101294833
1,1-bis(ethylsulfonyl)-3-methylcyclohexane
CID 121220475
(3S)-1-ethyl-1,3-dimethylcyclohexane
CID 145106781
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-(3-ethoxypropyl)-3-methylcyclohexan-1-amine
CID 65419842

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane?
The IUPAC name of 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane (CID 101294765) is 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane.
What is the SMILES notation for 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane?
The canonical SMILES for 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane is CCC(CC)(CC)OOC1(OOC(CC)(CC)CC)CCCC(C)C1.
What is the InChIKey of 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane?
The InChIKey is ODWGWTCJGQZNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-8-19(9-2,10-3)22-24-21(16-14-15-18(7)17-21)25-23-20(11-4,12-5)13-6/h18H,8-17H2,1-7H3.
What are the key properties of 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane?
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane has a molecular weight of 358.56 g/mol, XLogP of 6.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane is sourced from PubChem (CID 101294765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).