1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol

C19H36O5 — CID 139970501

IUPAC1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol
SMILESCC(C)(C)C(C)(C)OOC1(OOC2(O)CCCCC2)CCCCC1
InChIInChI=1S/C19H36O5/c1-16(2,3)17(4,5)21-23-19(14-10-7-11-15-19)24-22-18(20)12-8-6-9-13-18/h20H,6-15H2,1-5H3
InChIKeyOZEAHZQWJOZJTB-UHFFFAOYSA-N
MW344.49 g/mol
LogP5.02
Rot. Bonds6

About 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol

1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol (PubChem CID 139970501) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol
PubChem CID139970501
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol
SMILESCC(C)(C)C(C)(C)OOC1(OOC2(O)CCCCC2)CCCCC1
InChIInChI=1S/C19H36O5/c1-16(2,3)17(4,5)21-23-19(14-10-7-11-15-19)24-22-18(20)12-8-6-9-13-18/h20H,6-15H2,1-5H3
InChIKeyOZEAHZQWJOZJTB-UHFFFAOYSA-N
XLogP5.02
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(tert-butylperoxy)cyclododecane
CID 14949973
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
CID 174876592
1,1-bis[(2-methylpropan-2-yl)oxyperoxy]cyclododecane
CID 157323257
1-tert-butylperoxy-1-methoxycyclohexane
CID 14573035
1-tert-butylperoxy-1-(2,4,4-trimethylhexan-2-ylperoxy)cyclohexane
CID 167294089
1-hydroperoxy-1-(1-hydroperoxycyclopentyl)peroxycyclopentane
CID 12551189
1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
CID 87098085
1-cyclohexylperoxycyclohexan-1-ol
CID 23374611
O-(1-aminoperoxycyclohexyl)oxyhydroxylamine
CID 163968374
1,1-bis[(2-methylpropan-2-yl)oxy]cyclopentane
CID 153309122
1-tert-butylcyclooctan-1-ol
CID 12697683
(1-hydroxycyclooctyl) acetate
CID 91039609

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol?
The IUPAC name of 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol (CID 139970501) is 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol.
What is the SMILES notation for 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol?
The canonical SMILES for 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol is CC(C)(C)C(C)(C)OOC1(OOC2(O)CCCCC2)CCCCC1.
What is the InChIKey of 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol?
The InChIKey is OZEAHZQWJOZJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-16(2,3)17(4,5)21-23-19(14-10-7-11-15-19)24-22-18(20)12-8-6-9-13-18/h20H,6-15H2,1-5H3.
What are the key properties of 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol?
1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol has a molecular weight of 344.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,3-trimethylbutan-2-ylperoxy)cyclohexyl]peroxycyclohexan-1-ol is sourced from PubChem (CID 139970501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).