1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane

C15H29BrO2 — CID 107942855

IUPAC1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane
SMILESCCCCC(CC)COC1CC(Br)C1OCCC
InChIInChI=1S/C15H29BrO2/c1-4-7-8-12(6-3)11-18-14-10-13(16)15(14)17-9-5-2/h12-15H,4-11H2,1-3H3
InChIKeyZOYCZDCYXCFYIS-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.55
Rot. Bonds10

About 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane

1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane (PubChem CID 107942855) has the molecular formula C15H29BrO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane.

Molecular Properties

Compound Name1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane
PubChem CID107942855
Molecular FormulaC15H29BrO2
Molecular Weight321.30 g/mol
Exact Mass320.14
IUPAC Name1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane
SMILESCCCCC(CC)COC1CC(Br)C1OCCC
InChIInChI=1S/C15H29BrO2/c1-4-7-8-12(6-3)11-18-14-10-13(16)15(14)17-9-5-2/h12-15H,4-11H2,1-3H3
InChIKeyZOYCZDCYXCFYIS-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(2-ethylhexoxy)-2-propoxycyclobutane
CID 114018914
1-(2-ethylhexoxy)-2-iodocycloheptane
CID 114773387
2-(2-ethylhexoxy)cyclohexan-1-amine
CID 43127678
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-(2-ethylhexoxy)-2,3-dihydro-1H-inden-1-amine
CID 43127698
(1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851239
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
5-(2-ethylhexoxy)oxan-3-ol
CID 126614753
[(2S,4S)-4-(2-ethylhexoxy)oxolan-2-yl]methanol
CID 126614766
3-chloro-1-(2-ethylhexoxy)spiro[3.4]octane
CID 66344483
1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane
CID 63472984
potassium 2-ethylhexyl sulfite
CID 174977915

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane?
The IUPAC name of 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane (CID 107942855) is 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane.
What is the SMILES notation for 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane?
The canonical SMILES for 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane is CCCCC(CC)COC1CC(Br)C1OCCC.
What is the InChIKey of 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane?
The InChIKey is ZOYCZDCYXCFYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO2/c1-4-7-8-12(6-3)11-18-14-10-13(16)15(14)17-9-5-2/h12-15H,4-11H2,1-3H3.
What are the key properties of 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane?
1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane has a molecular weight of 321.30 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-ethylhexoxy)-2-propoxycyclobutane is sourced from PubChem (CID 107942855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).