2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene

C13H20O2 — CID 144554520

IUPAC2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene
SMILESCOOC1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C13H20O2/c1-14-15-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h3,5-6,12-13H,2,4,7-10H2,1H3
InChIKeyKOHXEACSJTXESN-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.40
Rot. Bonds3

About 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene

2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene (PubChem CID 144554520) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene
PubChem CID144554520
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene
SMILESCOOC1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C13H20O2/c1-14-15-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h3,5-6,12-13H,2,4,7-10H2,1H3
InChIKeyKOHXEACSJTXESN-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Related Compounds

4-cyclohexa-1,5-dien-1-ylcyclohexan-1-ol
CID 142618294
1-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-N-methylmethanamine
CID 142280064
methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate
CID 173044728
N-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-N,N'-dimethyl-N'-phenylethane-1,2-diamine
CID 141045804
4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-difluorophenyl)propyl]-N-methylcyclohexan-1-amine
CID 141045810
5-cyclopropylcyclohepta-1,4,6-trien-1-amine
CID 138489498
4-cyclohexa-1,5-dien-1-yl-N-ethyl-N-[(2R)-4-phenylbutan-2-yl]cyclohexan-1-amine
CID 141045791
4-(2-fluorophenyl)-1H-pyrrole-3-carboxamide;2-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 142280032
4-cyclohexa-1,5-dien-1-yl-N-[3-(2,4-dichlorophenyl)propyl]-N-methylcyclohexan-1-amine
CID 141045832
cyclohexa-1,5-dien-1-yloxycycloheptane;ethane
CID 178142033
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
6-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-amine
CID 88997048

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene (CID 144554520) is 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene is COOC1CCC(C2=CCCC=C2)CC1.
What is the InChIKey of 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene?
The InChIKey is KOHXEACSJTXESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-14-15-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h3,5-6,12-13H,2,4,7-10H2,1H3.
What are the key properties of 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene?
2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene has a molecular weight of 208.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylperoxycyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 144554520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).