1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane

C12H24O2 — CID 20677704

IUPAC1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane
SMILESCC1(C)CCC(C)(C(C)(C)OO)CC1
InChIInChI=1S/C12H24O2/c1-10(2)6-8-12(5,9-7-10)11(3,4)14-13/h13H,6-9H2,1-5H3
InChIKeyFUMHETKMSQRZMO-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.86
Rot. Bonds2

About 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane

1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane (PubChem CID 20677704) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane.

Molecular Properties

Compound Name1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane
PubChem CID20677704
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane
SMILESCC1(C)CCC(C)(C(C)(C)OO)CC1
InChIInChI=1S/C12H24O2/c1-10(2)6-8-12(5,9-7-10)11(3,4)14-13/h13H,6-9H2,1-5H3
InChIKeyFUMHETKMSQRZMO-UHFFFAOYSA-N
XLogP3.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane?
The IUPAC name of 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane (CID 20677704) is 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane.
What is the SMILES notation for 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane?
The canonical SMILES for 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane is CC1(C)CCC(C)(C(C)(C)OO)CC1.
What is the InChIKey of 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane?
The InChIKey is FUMHETKMSQRZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2)6-8-12(5,9-7-10)11(3,4)14-13/h13H,6-9H2,1-5H3.
What are the key properties of 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane?
1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane has a molecular weight of 200.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroperoxypropan-2-yl)-1,4,4-trimethylcyclohexane is sourced from PubChem (CID 20677704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).