1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane

C10H20O2 — CID 21117888

IUPAC1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCC1CCC(OO)(C(C)C)CC1
InChIInChI=1S/C10H20O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3
InChIKeyMRHJLSVXRAIRDK-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.08
Rot. Bonds2

About 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane

1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 21117888) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
PubChem CID21117888
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
SMILESCC1CCC(OO)(C(C)C)CC1
InChIInChI=1S/C10H20O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3
InChIKeyMRHJLSVXRAIRDK-UHFFFAOYSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
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-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane (CID 21117888) is 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane is CC1CCC(OO)(C(C)C)CC1.
What is the InChIKey of 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is MRHJLSVXRAIRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane?
1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 172.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 21117888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).