1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane

C10H18O2 — CID 85316463

IUPAC1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane
SMILESC=C(C)CC1CCCC(OO)C1
InChIInChI=1S/C10H18O2/c1-8(2)6-9-4-3-5-10(7-9)12-11/h9-11H,1,3-7H2,2H3
InChIKeyWRQFAODZGBXTIU-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.00
Rot. Bonds3

About 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane

1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane (PubChem CID 85316463) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane
PubChem CID85316463
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane
SMILESC=C(C)CC1CCCC(OO)C1
InChIInChI=1S/C10H18O2/c1-8(2)6-9-4-3-5-10(7-9)12-11/h9-11H,1,3-7H2,2H3
InChIKeyWRQFAODZGBXTIU-UHFFFAOYSA-N
XLogP3.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol
CID 527427
Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1S-cis)-
CID 12642439
cis-p-Mentha-1(7),8-dien-2-ol
CID 6429040
trans-1(7),8-p-Menthadien-2-ol
CID 6428442
(E)-p-mentha-1(7),8-dien-2-hydroperoxide
CID 10103548
(2S,4S)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 636730
FT-0671749
CID 11400874
2-Methylidene-5-(prop-1-EN-2-YL)cyclohexane-1-peroxol
CID 564367
cis-1(7),8-p-Menthadien-2-ol
CID 6428440
2-Hydroxy-4-isopropenylcyclohexane
CID 58534577
1,2-Dihydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane
CID 87195530
1-Hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane
CID 10910541

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane?
The IUPAC name of 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane (CID 85316463) is 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane?
The canonical SMILES for 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane is C=C(C)CC1CCCC(OO)C1.
What is the InChIKey of 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane?
The InChIKey is WRQFAODZGBXTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-9-4-3-5-10(7-9)12-11/h9-11H,1,3-7H2,2H3.
What are the key properties of 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane?
1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane has a molecular weight of 170.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-3-(2-methylprop-2-enyl)cyclohexane is sourced from PubChem (CID 85316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).