4-(3-bromopentyl)oxane

C10H19BrO — CID 62385358

IUPAC4-(3-bromopentyl)oxane
SMILESCCC(Br)CCC1CCOCC1
InChIInChI=1S/C10H19BrO/c1-2-10(11)4-3-9-5-7-12-8-6-9/h9-10H,2-8H2,1H3
InChIKeyREJRALRZBSDEJG-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.37
Rot. Bonds4

About 4-(3-bromopentyl)oxane

4-(3-bromopentyl)oxane (PubChem CID 62385358) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 4-(3-bromopentyl)oxane.

Molecular Properties

Compound Name4-(3-bromopentyl)oxane
PubChem CID62385358
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name4-(3-bromopentyl)oxane
SMILESCCC(Br)CCC1CCOCC1
InChIInChI=1S/C10H19BrO/c1-2-10(11)4-3-9-5-7-12-8-6-9/h9-10H,2-8H2,1H3
InChIKeyREJRALRZBSDEJG-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.37
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-bromopentyl)oxane?
The IUPAC name of 4-(3-bromopentyl)oxane (CID 62385358) is 4-(3-bromopentyl)oxane.
What is the SMILES notation for 4-(3-bromopentyl)oxane?
The canonical SMILES for 4-(3-bromopentyl)oxane is CCC(Br)CCC1CCOCC1.
What is the InChIKey of 4-(3-bromopentyl)oxane?
The InChIKey is REJRALRZBSDEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO/c1-2-10(11)4-3-9-5-7-12-8-6-9/h9-10H,2-8H2,1H3.
What are the key properties of 4-(3-bromopentyl)oxane?
4-(3-bromopentyl)oxane has a molecular weight of 235.16 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopentyl)oxane is sourced from PubChem (CID 62385358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).