1-bromo-2-(3-methylbutoxy)cyclooctane

C13H25BrO — CID 114772941

IUPAC1-bromo-2-(3-methylbutoxy)cyclooctane
SMILESCC(C)CCOC1CCCCCCC1Br
InChIInChI=1S/C13H25BrO/c1-11(2)9-10-15-13-8-6-4-3-5-7-12(13)14/h11-13H,3-10H2,1-2H3
InChIKeyKABSYZOXXAZNKH-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.54
Rot. Bonds4

About 1-bromo-2-(3-methylbutoxy)cyclooctane

1-bromo-2-(3-methylbutoxy)cyclooctane (PubChem CID 114772941) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-bromo-2-(3-methylbutoxy)cyclooctane.

Molecular Properties

Compound Name1-bromo-2-(3-methylbutoxy)cyclooctane
PubChem CID114772941
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name1-bromo-2-(3-methylbutoxy)cyclooctane
SMILESCC(C)CCOC1CCCCCCC1Br
InChIInChI=1S/C13H25BrO/c1-11(2)9-10-15-13-8-6-4-3-5-7-12(13)14/h11-13H,3-10H2,1-2H3
InChIKeyKABSYZOXXAZNKH-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(4-methylpentoxy)cyclopentane
CID 62109918
1-bromo-2-(2-propan-2-yloxyethoxy)cyclohexane
CID 62109249
1-bromo-2-(2-methylpropoxy)cyclohexane
CID 62111426
1-bromo-2-(3,3-dimethylbutoxy)cycloheptane
CID 66227351
1-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cycloheptane
CID 104565568
1-bromo-2-(2-propoxyethoxy)cyclooctane
CID 114774148
1-bromo-2-(2-methylpentoxy)cyclohexane
CID 103285067
3-bromo-4-(3-methylbutoxy)oxolane
CID 114772954
1-bromo-2-(1-cyclopropylethoxy)cycloheptane
CID 165489835
(2-bromocyclopentyl)oxymethylcyclohexane
CID 62384212
1-bromo-2-(1-cyclobutylethoxy)cycloheptane
CID 165489893
N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]acetamide
CID 97061065

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-methylbutoxy)cyclooctane?
The IUPAC name of 1-bromo-2-(3-methylbutoxy)cyclooctane (CID 114772941) is 1-bromo-2-(3-methylbutoxy)cyclooctane.
What is the SMILES notation for 1-bromo-2-(3-methylbutoxy)cyclooctane?
The canonical SMILES for 1-bromo-2-(3-methylbutoxy)cyclooctane is CC(C)CCOC1CCCCCCC1Br.
What is the InChIKey of 1-bromo-2-(3-methylbutoxy)cyclooctane?
The InChIKey is KABSYZOXXAZNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-11(2)9-10-15-13-8-6-4-3-5-7-12(13)14/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-bromo-2-(3-methylbutoxy)cyclooctane?
1-bromo-2-(3-methylbutoxy)cyclooctane has a molecular weight of 277.25 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-methylbutoxy)cyclooctane is sourced from PubChem (CID 114772941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).