1-bromo-2-(bromomethyl)-4-ethoxybutane

C7H14Br2O — CID 79453772

IUPAC1-bromo-2-(bromomethyl)-4-ethoxybutane
SMILESCCOCCC(CBr)CBr
InChIInChI=1S/C7H14Br2O/c1-2-10-4-3-7(5-8)6-9/h7H,2-6H2,1H3
InChIKeyAYWVVTCGRVRYEY-UHFFFAOYSA-N
MW274.00 g/mol
LogP2.82
Rot. Bonds6

About 1-bromo-2-(bromomethyl)-4-ethoxybutane

1-bromo-2-(bromomethyl)-4-ethoxybutane (PubChem CID 79453772) has the molecular formula C7H14Br2O and a molecular weight of 274.00 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-ethoxybutane.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-ethoxybutane
PubChem CID79453772
Molecular FormulaC7H14Br2O
Molecular Weight274.00 g/mol
Exact Mass271.94
IUPAC Name1-bromo-2-(bromomethyl)-4-ethoxybutane
SMILESCCOCCC(CBr)CBr
InChIInChI=1S/C7H14Br2O/c1-2-10-4-3-7(5-8)6-9/h7H,2-6H2,1H3
InChIKeyAYWVVTCGRVRYEY-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.00
LogP ≤ 52.82
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 1-bromo-2-(bromomethyl)-4-ethoxybutane?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-ethoxybutane (CID 79453772) is 1-bromo-2-(bromomethyl)-4-ethoxybutane.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-ethoxybutane?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-ethoxybutane is CCOCCC(CBr)CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-ethoxybutane?
The InChIKey is AYWVVTCGRVRYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Br2O/c1-2-10-4-3-7(5-8)6-9/h7H,2-6H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-ethoxybutane?
1-bromo-2-(bromomethyl)-4-ethoxybutane has a molecular weight of 274.00 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-ethoxybutane is sourced from PubChem (CID 79453772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).