1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane

C10H20O2 — CID 175897783

IUPAC1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane
SMILES[2H]CC(C)(OO)C1CCC(C)CC1
InChIInChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3/i2D
InChIKeyXSZYESUNPWGWFQ-VMNATFBRSA-N
MW173.27 g/mol
LogP3.08
Rot. Bonds3

About 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane

1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane (PubChem CID 175897783) has the molecular formula C10H20O2 and a molecular weight of 173.27 g/mol. Its IUPAC name is 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane
PubChem CID175897783
Molecular FormulaC10H20O2
Molecular Weight173.27 g/mol
Exact Mass173.15
IUPAC Name1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane
SMILES[2H]CC(C)(OO)C1CCC(C)CC1
InChIInChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3/i2D
InChIKeyXSZYESUNPWGWFQ-VMNATFBRSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.27
LogP ≤ 53.08
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-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane?
The IUPAC name of 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane (CID 175897783) is 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane.
What is the SMILES notation for 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane?
The canonical SMILES for 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane is [2H]CC(C)(OO)C1CCC(C)CC1.
What is the InChIKey of 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane?
The InChIKey is XSZYESUNPWGWFQ-VMNATFBRSA-N. The full InChI is InChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3/i2D.
What are the key properties of 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane?
1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane has a molecular weight of 173.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuterio-2-hydroperoxypropan-2-yl)-4-methylcyclohexane is sourced from PubChem (CID 175897783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).