4-(2-bromoethyl)-4-pentyloxane

C12H23BrO — CID 10849128

IUPAC4-(2-bromoethyl)-4-pentyloxane
SMILESCCCCCC1(CCBr)CCOCC1
InChIInChI=1S/C12H23BrO/c1-2-3-4-5-12(6-9-13)7-10-14-11-8-12/h2-11H2,1H3
InChIKeyUAYNSZOIJYOCNF-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds6

About 4-(2-bromoethyl)-4-pentyloxane

4-(2-bromoethyl)-4-pentyloxane (PubChem CID 10849128) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 4-(2-bromoethyl)-4-pentyloxane.

Molecular Properties

Compound Name4-(2-bromoethyl)-4-pentyloxane
PubChem CID10849128
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name4-(2-bromoethyl)-4-pentyloxane
SMILESCCCCCC1(CCBr)CCOCC1
InChIInChI=1S/C12H23BrO/c1-2-3-4-5-12(6-9-13)7-10-14-11-8-12/h2-11H2,1H3
InChIKeyUAYNSZOIJYOCNF-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-4-pentyloxane?
The IUPAC name of 4-(2-bromoethyl)-4-pentyloxane (CID 10849128) is 4-(2-bromoethyl)-4-pentyloxane.
What is the SMILES notation for 4-(2-bromoethyl)-4-pentyloxane?
The canonical SMILES for 4-(2-bromoethyl)-4-pentyloxane is CCCCCC1(CCBr)CCOCC1.
What is the InChIKey of 4-(2-bromoethyl)-4-pentyloxane?
The InChIKey is UAYNSZOIJYOCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-2-3-4-5-12(6-9-13)7-10-14-11-8-12/h2-11H2,1H3.
What are the key properties of 4-(2-bromoethyl)-4-pentyloxane?
4-(2-bromoethyl)-4-pentyloxane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-4-pentyloxane is sourced from PubChem (CID 10849128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).