2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane

C16H31BrO — CID 66343642

IUPAC2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane
SMILESCCCCCCC(C)OC1CC(Br)C1(CC)CC
InChIInChI=1S/C16H31BrO/c1-5-8-9-10-11-13(4)18-15-12-14(17)16(15,6-2)7-3/h13-15H,5-12H2,1-4H3
InChIKeyOBMUJKBRTGYTHG-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.70
Rot. Bonds9

About 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane

2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane (PubChem CID 66343642) has the molecular formula C16H31BrO and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane.

Molecular Properties

Compound Name2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane
PubChem CID66343642
Molecular FormulaC16H31BrO
Molecular Weight319.33 g/mol
Exact Mass318.16
IUPAC Name2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane
SMILESCCCCCCC(C)OC1CC(Br)C1(CC)CC
InChIInChI=1S/C16H31BrO/c1-5-8-9-10-11-13(4)18-15-12-14(17)16(15,6-2)7-3/h13-15H,5-12H2,1-4H3
InChIKeyOBMUJKBRTGYTHG-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-N-methyl-3-octan-2-yloxycyclobutan-1-amine
CID 66359037
2,2-dimethyl-3-octan-2-yloxycyclobutan-1-amine
CID 66357818
3-chloro-1-octan-2-yloxyspiro[3.4]octane
CID 66343644
1-heptan-2-yloxy-4-methylcyclohexane
CID 71132789
1,2-di(heptan-2-yloxy)cyclohexane
CID 91603551
di(decan-2-yloxy)silane
CID 123195552
di(undecan-2-yloxy)silane
CID 123423274
N-dodecan-2-yloxy-N-methylmethanamine oxide
CID 141082874
2-bromo-1,1-diethyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclobutane
CID 104567988
2-octan-2-yloxy-4-propan-2-ylcyclohexan-1-ol
CID 55192847
2-(1-methoxyethoxy)dodecane
CID 121368896
O-hexadecan-2-ylhydroxylamine
CID 18799052

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane?
The IUPAC name of 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane (CID 66343642) is 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane.
What is the SMILES notation for 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane?
The canonical SMILES for 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane is CCCCCCC(C)OC1CC(Br)C1(CC)CC.
What is the InChIKey of 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane?
The InChIKey is OBMUJKBRTGYTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO/c1-5-8-9-10-11-13(4)18-15-12-14(17)16(15,6-2)7-3/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane?
2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane has a molecular weight of 319.33 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-diethyl-4-octan-2-yloxycyclobutane is sourced from PubChem (CID 66343642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).