1-bromo-5-methoxy-3,5-dimethylhexane

C9H19BrO — CID 123621452

IUPAC1-bromo-5-methoxy-3,5-dimethylhexane
SMILESCOC(C)(C)CC(C)CCBr
InChIInChI=1S/C9H19BrO/c1-8(5-6-10)7-9(2,3)11-4/h8H,5-7H2,1-4H3
InChIKeyVAAVDJHCVLFURK-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds5

About 1-bromo-5-methoxy-3,5-dimethylhexane

1-bromo-5-methoxy-3,5-dimethylhexane (PubChem CID 123621452) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-bromo-5-methoxy-3,5-dimethylhexane.

Molecular Properties

Compound Name1-bromo-5-methoxy-3,5-dimethylhexane
PubChem CID123621452
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-bromo-5-methoxy-3,5-dimethylhexane
SMILESCOC(C)(C)CC(C)CCBr
InChIInChI=1S/C9H19BrO/c1-8(5-6-10)7-9(2,3)11-4/h8H,5-7H2,1-4H3
InChIKeyVAAVDJHCVLFURK-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.22
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 1-bromo-5-methoxy-3,5-dimethylhexane?
The IUPAC name of 1-bromo-5-methoxy-3,5-dimethylhexane (CID 123621452) is 1-bromo-5-methoxy-3,5-dimethylhexane.
What is the SMILES notation for 1-bromo-5-methoxy-3,5-dimethylhexane?
The canonical SMILES for 1-bromo-5-methoxy-3,5-dimethylhexane is COC(C)(C)CC(C)CCBr.
What is the InChIKey of 1-bromo-5-methoxy-3,5-dimethylhexane?
The InChIKey is VAAVDJHCVLFURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-8(5-6-10)7-9(2,3)11-4/h8H,5-7H2,1-4H3.
What are the key properties of 1-bromo-5-methoxy-3,5-dimethylhexane?
1-bromo-5-methoxy-3,5-dimethylhexane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-3,5-dimethylhexane is sourced from PubChem (CID 123621452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).