4-(3-bromobutyl)oxane

C9H17BrO — CID 62385173

IUPAC4-(3-bromobutyl)oxane
SMILESCC(Br)CCC1CCOCC1
InChIInChI=1S/C9H17BrO/c1-8(10)2-3-9-4-6-11-7-5-9/h8-9H,2-7H2,1H3
InChIKeyLNDXSSAJZLNPNY-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.98
Rot. Bonds3

About 4-(3-bromobutyl)oxane

4-(3-bromobutyl)oxane (PubChem CID 62385173) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 4-(3-bromobutyl)oxane.

Molecular Properties

Compound Name4-(3-bromobutyl)oxane
PubChem CID62385173
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name4-(3-bromobutyl)oxane
SMILESCC(Br)CCC1CCOCC1
InChIInChI=1S/C9H17BrO/c1-8(10)2-3-9-4-6-11-7-5-9/h8-9H,2-7H2,1H3
InChIKeyLNDXSSAJZLNPNY-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobutyl)oxane?
The IUPAC name of 4-(3-bromobutyl)oxane (CID 62385173) is 4-(3-bromobutyl)oxane.
What is the SMILES notation for 4-(3-bromobutyl)oxane?
The canonical SMILES for 4-(3-bromobutyl)oxane is CC(Br)CCC1CCOCC1.
What is the InChIKey of 4-(3-bromobutyl)oxane?
The InChIKey is LNDXSSAJZLNPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-8(10)2-3-9-4-6-11-7-5-9/h8-9H,2-7H2,1H3.
What are the key properties of 4-(3-bromobutyl)oxane?
4-(3-bromobutyl)oxane has a molecular weight of 221.14 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobutyl)oxane is sourced from PubChem (CID 62385173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).