1,2-ditert-butyl-3-hydroperoxycyclohexane

C14H28O2 — CID 19066613

IUPAC1,2-ditert-butyl-3-hydroperoxycyclohexane
SMILESCC(C)(C)C1CCCC(OO)C1C(C)(C)C
InChIInChI=1S/C14H28O2/c1-13(2,3)10-8-7-9-11(16-15)12(10)14(4,5)6/h10-12,15H,7-9H2,1-6H3
InChIKeyOXOCPAKQAHQLLP-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.35
Rot. Bonds1

About 1,2-ditert-butyl-3-hydroperoxycyclohexane

1,2-ditert-butyl-3-hydroperoxycyclohexane (PubChem CID 19066613) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-hydroperoxycyclohexane.

Molecular Properties

Compound Name1,2-ditert-butyl-3-hydroperoxycyclohexane
PubChem CID19066613
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name1,2-ditert-butyl-3-hydroperoxycyclohexane
SMILESCC(C)(C)C1CCCC(OO)C1C(C)(C)C
InChIInChI=1S/C14H28O2/c1-13(2,3)10-8-7-9-11(16-15)12(10)14(4,5)6/h10-12,15H,7-9H2,1-6H3
InChIKeyOXOCPAKQAHQLLP-UHFFFAOYSA-N
XLogP4.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tris(2,3-ditert-butylcyclohexyl)phosphane
CID 175098089
(1R)-1-tert-butyl-2-methylcyclopentane
CID 59875251
cis-(1R,2R)-2-tert-butylcyclohexan-1-ol
CID 6995536
(2-tert-butylcyclohexyl)oxyphosphinite
CID 102484374
9-tert-butylbicyclo[3.3.1]nonane
CID 59813982
3-tert-butyl-2-fluorocyclohexan-1-ol
CID 164775323
[(1S,2S)-2-tert-butylcyclohexyl]azanium
CID 7740789
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol
CID 76965476
1-(2-tert-butylcyclopentyl)-2,2-difluoroethanol
CID 155261716
1-tert-butyl-2-cyclopentylcyclopentane
CID 58689261
(2-tert-butylcyclopentyl)methanamine
CID 81010669

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-hydroperoxycyclohexane?
The IUPAC name of 1,2-ditert-butyl-3-hydroperoxycyclohexane (CID 19066613) is 1,2-ditert-butyl-3-hydroperoxycyclohexane.
What is the SMILES notation for 1,2-ditert-butyl-3-hydroperoxycyclohexane?
The canonical SMILES for 1,2-ditert-butyl-3-hydroperoxycyclohexane is CC(C)(C)C1CCCC(OO)C1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3-hydroperoxycyclohexane?
The InChIKey is OXOCPAKQAHQLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-13(2,3)10-8-7-9-11(16-15)12(10)14(4,5)6/h10-12,15H,7-9H2,1-6H3.
What are the key properties of 1,2-ditert-butyl-3-hydroperoxycyclohexane?
1,2-ditert-butyl-3-hydroperoxycyclohexane has a molecular weight of 228.38 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-hydroperoxycyclohexane is sourced from PubChem (CID 19066613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).