1-(dibromomethoxy)pentane

C6H12Br2O — CID 57312809

IUPAC1-(dibromomethoxy)pentane
SMILESCCCCCOC(Br)Br
InChIInChI=1S/C6H12Br2O/c1-2-3-4-5-9-6(7)8/h6H,2-5H2,1H3
InChIKeySHGJQCFQWAYMBK-UHFFFAOYSA-N
MW259.97 g/mol
LogP3.27
Rot. Bonds5

About 1-(dibromomethoxy)pentane

1-(dibromomethoxy)pentane (PubChem CID 57312809) has the molecular formula C6H12Br2O and a molecular weight of 259.97 g/mol. Its IUPAC name is 1-(dibromomethoxy)pentane.

Molecular Properties

Compound Name1-(dibromomethoxy)pentane
PubChem CID57312809
Molecular FormulaC6H12Br2O
Molecular Weight259.97 g/mol
Exact Mass257.93
IUPAC Name1-(dibromomethoxy)pentane
SMILESCCCCCOC(Br)Br
InChIInChI=1S/C6H12Br2O/c1-2-3-4-5-9-6(7)8/h6H,2-5H2,1H3
InChIKeySHGJQCFQWAYMBK-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 53.27
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-(dibromomethoxy)pentane?
The IUPAC name of 1-(dibromomethoxy)pentane (CID 57312809) is 1-(dibromomethoxy)pentane.
What is the SMILES notation for 1-(dibromomethoxy)pentane?
The canonical SMILES for 1-(dibromomethoxy)pentane is CCCCCOC(Br)Br.
What is the InChIKey of 1-(dibromomethoxy)pentane?
The InChIKey is SHGJQCFQWAYMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O/c1-2-3-4-5-9-6(7)8/h6H,2-5H2,1H3.
What are the key properties of 1-(dibromomethoxy)pentane?
1-(dibromomethoxy)pentane has a molecular weight of 259.97 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibromomethoxy)pentane is sourced from PubChem (CID 57312809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).