3-(3-bromo-4,4-dimethylpentyl)oxolane

C11H21BrO — CID 64509457

IUPAC3-(3-bromo-4,4-dimethylpentyl)oxolane
SMILESCC(C)(C)C(Br)CCC1CCOC1
InChIInChI=1S/C11H21BrO/c1-11(2,3)10(12)5-4-9-6-7-13-8-9/h9-10H,4-8H2,1-3H3
InChIKeyOEPDDNKRZWTLEL-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.61
Rot. Bonds3

About 3-(3-bromo-4,4-dimethylpentyl)oxolane

3-(3-bromo-4,4-dimethylpentyl)oxolane (PubChem CID 64509457) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-(3-bromo-4,4-dimethylpentyl)oxolane.

Molecular Properties

Compound Name3-(3-bromo-4,4-dimethylpentyl)oxolane
PubChem CID64509457
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name3-(3-bromo-4,4-dimethylpentyl)oxolane
SMILESCC(C)(C)C(Br)CCC1CCOC1
InChIInChI=1S/C11H21BrO/c1-11(2,3)10(12)5-4-9-6-7-13-8-9/h9-10H,4-8H2,1-3H3
InChIKeyOEPDDNKRZWTLEL-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.61
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

(3S)-3-(2,2-dimethylpropyl)oxolane
CID 139100718
3-[2-methyl-4-(oxan-4-yl)butyl]oxane
CID 173376707
3-methyl-N-[2-(oxolan-3-yl)ethyl]butan-2-amine
CID 104537978
2-(oxolan-3-yl)ethanamine
CID 22355254
(3S)-3-(2-iodoethyl)oxolane
CID 97296763
(2R)-4-(oxan-4-yl)butan-2-ol
CID 94422374
(2S)-4-(oxan-4-yl)butan-2-ol
CID 94422373
3-(bromomethyl)oxolane
CID 14173422
3-ethyloxolane
CID 10996972
3,3-dimethyl-1-(oxolan-3-ylmethylamino)butan-2-ol
CID 115887516
2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane
CID 79550170
3-(oxolan-3-yl)-N-propan-2-ylpropan-1-amine
CID 64503037

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,4-dimethylpentyl)oxolane?
The IUPAC name of 3-(3-bromo-4,4-dimethylpentyl)oxolane (CID 64509457) is 3-(3-bromo-4,4-dimethylpentyl)oxolane.
What is the SMILES notation for 3-(3-bromo-4,4-dimethylpentyl)oxolane?
The canonical SMILES for 3-(3-bromo-4,4-dimethylpentyl)oxolane is CC(C)(C)C(Br)CCC1CCOC1.
What is the InChIKey of 3-(3-bromo-4,4-dimethylpentyl)oxolane?
The InChIKey is OEPDDNKRZWTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-11(2,3)10(12)5-4-9-6-7-13-8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-(3-bromo-4,4-dimethylpentyl)oxolane?
3-(3-bromo-4,4-dimethylpentyl)oxolane has a molecular weight of 249.19 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,4-dimethylpentyl)oxolane is sourced from PubChem (CID 64509457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).