1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane

C10H20O4 — CID 139599844

IUPAC1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane
SMILESCC(C)C1(C)CCC(OO)(OO)CC1
InChIInChI=1S/C10H20O4/c1-8(2)9(3)4-6-10(13-11,14-12)7-5-9/h8,11-12H,4-7H2,1-3H3
InChIKeyVSPTWUGLDXTBND-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.90
Rot. Bonds3

About 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane

1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane (PubChem CID 139599844) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane
PubChem CID139599844
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane
SMILESCC(C)C1(C)CCC(OO)(OO)CC1
InChIInChI=1S/C10H20O4/c1-8(2)9(3)4-6-10(13-11,14-12)7-5-9/h8,11-12H,4-7H2,1-3H3
InChIKeyVSPTWUGLDXTBND-UHFFFAOYSA-N
XLogP2.90
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane?
The IUPAC name of 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane (CID 139599844) is 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane?
The canonical SMILES for 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane is CC(C)C1(C)CCC(OO)(OO)CC1.
What is the InChIKey of 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane?
The InChIKey is VSPTWUGLDXTBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-8(2)9(3)4-6-10(13-11,14-12)7-5-9/h8,11-12H,4-7H2,1-3H3.
What are the key properties of 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane?
1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane has a molecular weight of 204.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxy-4-methyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 139599844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).