2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane

C25H50O4 — CID 101294833

IUPAC2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)C(C)CCCC1(C)C
InChIInChI=1S/C25H50O4/c1-10-18-23(12-3,13-4)26-28-25(21(7)17-16-20-22(25,8)9)29-27-24(14-5,15-6)19-11-2/h21H,10-20H2,1-9H3
InChIKeyRTPNTNMRZCBYMJ-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.14
Rot. Bonds14

About 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane

2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane (PubChem CID 101294833) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
PubChem CID101294833
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
SMILESCCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)C(C)CCCC1(C)C
InChIInChI=1S/C25H50O4/c1-10-18-23(12-3,13-4)26-28-25(21(7)17-16-20-22(25,8)9)29-27-24(14-5,15-6)19-11-2/h21H,10-20H2,1-9H3
InChIKeyRTPNTNMRZCBYMJ-UHFFFAOYSA-N
XLogP8.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.14
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-ethylhexan-3-ylperoxy)-4-methylcyclohexane
CID 101294820
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,6-trimethylcyclohexane
CID 101294837
1,1-bis(3-ethylhexan-3-ylperoxy)-3,5-dimethylcyclohexane
CID 101294828
2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294802
1,1-bis(3-ethylpentan-3-ylperoxy)-3-methylcyclohexane
CID 101294765
1,1-bis(3-ethylhexan-3-ylperoxy)-2,3,5-trimethylcyclohexane
CID 101294836
5,5-bis(3-ethylpentan-3-ylperoxy)-1,1,2-trimethylcyclohexane
CID 101294788
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749
1,1-bis(3-ethylpentan-3-ylperoxy)-4,4-dimethylcyclohexane
CID 101294775
3-(2,2,6-trimethylcyclohexyl)hexan-3-ol
CID 141103518
1-(1,2,2,6-tetramethylcyclohexyl)propan-1-ol
CID 138691641
2,2-dimethoxy-1,3-dimethylcyclohexan-1-ol
CID 166746994

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane?
The IUPAC name of 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane (CID 101294833) is 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane.
What is the SMILES notation for 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane?
The canonical SMILES for 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane is CCCC(CC)(CC)OOC1(OOC(CC)(CC)CCC)C(C)CCCC1(C)C.
What is the InChIKey of 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane?
The InChIKey is RTPNTNMRZCBYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-10-18-23(12-3,13-4)26-28-25(21(7)17-16-20-22(25,8)9)29-27-24(14-5,15-6)19-11-2/h21H,10-20H2,1-9H3.
What are the key properties of 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane?
2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane has a molecular weight of 414.67 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 101294833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).