1-butylperoxycyclohexene

C10H18O2 — CID 150169078

IUPAC1-butylperoxycyclohexene
SMILESCCCCOOC1=CCCCC1
InChIInChI=1S/C10H18O2/c1-2-3-9-11-12-10-7-5-4-6-8-10/h7H,2-6,8-9H2,1H3
InChIKeyFJAYQZWWKWFMNZ-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.19
Rot. Bonds5

About 1-butylperoxycyclohexene

1-butylperoxycyclohexene (PubChem CID 150169078) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-butylperoxycyclohexene.

Molecular Properties

Compound Name1-butylperoxycyclohexene
PubChem CID150169078
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-butylperoxycyclohexene
SMILESCCCCOOC1=CCCCC1
InChIInChI=1S/C10H18O2/c1-2-3-9-11-12-10-7-5-4-6-8-10/h7H,2-6,8-9H2,1H3
InChIKeyFJAYQZWWKWFMNZ-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-ethylperoxycyclohexene
CID 140972894
(1E)-1-ethoxycyclodecene
CID 164771748
(1E)-1-ethoxycyclodecene;(1E)-1-ethoxycyclododecene;1-ethoxycycloheptene;1-ethoxycyclohexene;(1E)-1-ethoxycyclononene;(1E)-1-ethoxycyclooctene;(1E)-1-ethoxycyclotetradecene;(1E)-1-ethoxycyclotridecene;(1E)-1-ethoxycycloundecene
CID 165044943
1-[(1S)-1-butoxy-2-methylpropyl]cyclohexene
CID 7392137
1-butylperoxybutane;cyclooctane
CID 140991302
(1E)-1-methoxycyclotridecene
CID 5463530
(1E)-1-methoxycyclotetradecene
CID 164771746
[(1Z)-cyclododecen-1-yl]oxy-diethylborane
CID 21482455
(2R)-2-(cyclohexen-1-yloxy)propan-1-amine
CID 174454430
1-butylcyclononene
CID 56981158
cyclohexen-1-yl 6-propoxyhexanoate
CID 134561716
2-(cyclohepten-1-yloxy)-N,N-dimethylethanamine
CID 23238003

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxycyclohexene?
The IUPAC name of 1-butylperoxycyclohexene (CID 150169078) is 1-butylperoxycyclohexene.
What is the SMILES notation for 1-butylperoxycyclohexene?
The canonical SMILES for 1-butylperoxycyclohexene is CCCCOOC1=CCCCC1.
What is the InChIKey of 1-butylperoxycyclohexene?
The InChIKey is FJAYQZWWKWFMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-9-11-12-10-7-5-4-6-8-10/h7H,2-6,8-9H2,1H3.
What are the key properties of 1-butylperoxycyclohexene?
1-butylperoxycyclohexene has a molecular weight of 170.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylperoxycyclohexene is sourced from PubChem (CID 150169078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).