1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane

C10H18O4 — CID 87195530

IUPAC1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)C1CCC(C)(OO)C(OO)C1
InChIInChI=1S/C10H18O4/c1-7(2)8-4-5-10(3,14-12)9(6-8)13-11/h8-9,11-12H,1,4-6H2,2-3H3
InChIKeyKWXHQZBEAFFZHT-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.47
Rot. Bonds3

About 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane

1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane (PubChem CID 87195530) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane.

Molecular Properties

Compound Name1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane
PubChem CID87195530
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)C1CCC(C)(OO)C(OO)C1
InChIInChI=1S/C10H18O4/c1-7(2)8-4-5-10(3,14-12)9(6-8)13-11/h8-9,11-12H,1,4-6H2,2-3H3
InChIKeyKWXHQZBEAFFZHT-UHFFFAOYSA-N
XLogP2.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane?
The IUPAC name of 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane (CID 87195530) is 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane.
What is the SMILES notation for 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane?
The canonical SMILES for 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane is C=C(C)C1CCC(C)(OO)C(OO)C1.
What is the InChIKey of 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane?
The InChIKey is KWXHQZBEAFFZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(2)8-4-5-10(3,14-12)9(6-8)13-11/h8-9,11-12H,1,4-6H2,2-3H3.
What are the key properties of 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane?
1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane has a molecular weight of 202.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 87195530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).