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

C9H18Br2O — CID 79453180

IUPAC1-bromo-2-(bromomethyl)-4-butoxybutane
SMILESCCCCOCCC(CBr)CBr
InChIInChI=1S/C9H18Br2O/c1-2-3-5-12-6-4-9(7-10)8-11/h9H,2-8H2,1H3
InChIKeyHTFITIOJFCHMEO-UHFFFAOYSA-N
MW302.05 g/mol
LogP3.60
Rot. Bonds8

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

1-bromo-2-(bromomethyl)-4-butoxybutane (PubChem CID 79453180) has the molecular formula C9H18Br2O and a molecular weight of 302.05 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-butoxybutane.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-butoxybutane
PubChem CID79453180
Molecular FormulaC9H18Br2O
Molecular Weight302.05 g/mol
Exact Mass299.97
IUPAC Name1-bromo-2-(bromomethyl)-4-butoxybutane
SMILESCCCCOCCC(CBr)CBr
InChIInChI=1S/C9H18Br2O/c1-2-3-5-12-6-4-9(7-10)8-11/h9H,2-8H2,1H3
InChIKeyHTFITIOJFCHMEO-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 53.60
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-butoxybutane?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-butoxybutane (CID 79453180) is 1-bromo-2-(bromomethyl)-4-butoxybutane.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-butoxybutane?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-butoxybutane is CCCCOCCC(CBr)CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-butoxybutane?
The InChIKey is HTFITIOJFCHMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Br2O/c1-2-3-5-12-6-4-9(7-10)8-11/h9H,2-8H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-butoxybutane?
1-bromo-2-(bromomethyl)-4-butoxybutane has a molecular weight of 302.05 g/mol, XLogP of 3.60, 8 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-butoxybutane is sourced from PubChem (CID 79453180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).