1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane

C25H50O2 — CID 174861049

IUPAC1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
SMILESCCCC1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C25H50O2/c1-12-13-24(27-26)14-16-25(17-15-24,22(8,9)18-20(2,3)4)23(10,11)19-21(5,6)7/h26H,12-19H2,1-11H3
InChIKeySTFKZPNKUDULOL-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.50
Rot. Bonds7

About 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane

1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane (PubChem CID 174861049) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
PubChem CID174861049
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
SMILESCCCC1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C25H50O2/c1-12-13-24(27-26)14-16-25(17-15-24,22(8,9)18-20(2,3)4)23(10,11)19-21(5,6)7/h26H,12-19H2,1-11H3
InChIKeySTFKZPNKUDULOL-UHFFFAOYSA-N
XLogP8.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.50
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

1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
CID 174939140
4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
CID 172745778
1-butyl-1-hydroperoxycyclohexane
CID 18362273
1-ethoxy-1-propylcyclohexane
CID 154221474
1-methoxy-1-propylcyclobutane
CID 118668756
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
2-methyl-N-[2-(1-propoxycyclobutyl)ethyl]propan-2-amine
CID 103273327
2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol
CID 123857999
1-ethyl-1-propoxycyclopropane
CID 59107418
tert-butyl-dimethyl-(4-methyl-1-propylcyclohexyl)oxysilane
CID 70179351
3-amino-2,2-dimethyl-1-(1-propylcyclopropyl)propan-1-ol
CID 165445378
[2-oxo-2-(1-propylcyclopentyl)oxyethyl] 2,2-dimethylbutanoate
CID 58887272

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The IUPAC name of 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane (CID 174861049) is 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The canonical SMILES for 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane is CCCC1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1.
What is the InChIKey of 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The InChIKey is STFKZPNKUDULOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-12-13-24(27-26)14-16-25(17-15-24,22(8,9)18-20(2,3)4)23(10,11)19-21(5,6)7/h26H,12-19H2,1-11H3.
What are the key properties of 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane has a molecular weight of 382.67 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane is sourced from PubChem (CID 174861049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).