3-(3-bromobutyl)-2,2-dimethyloxirane

C8H15BrO — CID 72810176

IUPAC3-(3-bromobutyl)-2,2-dimethyloxirane
SMILESCC(Br)CCC1OC1(C)C
InChIInChI=1S/C8H15BrO/c1-6(9)4-5-7-8(2,3)10-7/h6-7H,4-5H2,1-3H3
InChIKeyBMGJUWSJDDFMEO-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.73
Rot. Bonds3

About 3-(3-bromobutyl)-2,2-dimethyloxirane

3-(3-bromobutyl)-2,2-dimethyloxirane (PubChem CID 72810176) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 3-(3-bromobutyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(3-bromobutyl)-2,2-dimethyloxirane
PubChem CID72810176
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name3-(3-bromobutyl)-2,2-dimethyloxirane
SMILESCC(Br)CCC1OC1(C)C
InChIInChI=1S/C8H15BrO/c1-6(9)4-5-7-8(2,3)10-7/h6-7H,4-5H2,1-3H3
InChIKeyBMGJUWSJDDFMEO-UHFFFAOYSA-N
XLogP2.73
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromobutyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(3-bromobutyl)-2,2-dimethyloxirane (CID 72810176) is 3-(3-bromobutyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(3-bromobutyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(3-bromobutyl)-2,2-dimethyloxirane is CC(Br)CCC1OC1(C)C.
What is the InChIKey of 3-(3-bromobutyl)-2,2-dimethyloxirane?
The InChIKey is BMGJUWSJDDFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-6(9)4-5-7-8(2,3)10-7/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(3-bromobutyl)-2,2-dimethyloxirane?
3-(3-bromobutyl)-2,2-dimethyloxirane has a molecular weight of 207.11 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromobutyl)-2,2-dimethyloxirane is sourced from PubChem (CID 72810176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).