5-bromo-1-methoxy-2-methylhexane

C8H17BrO — CID 64508480

IUPAC5-bromo-1-methoxy-2-methylhexane
SMILESCOCC(C)CCC(C)Br
InChIInChI=1S/C8H17BrO/c1-7(6-10-3)4-5-8(2)9/h7-8H,4-6H2,1-3H3
InChIKeyCDTRADNVKMJBIL-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.83
Rot. Bonds5

About 5-bromo-1-methoxy-2-methylhexane

5-bromo-1-methoxy-2-methylhexane (PubChem CID 64508480) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-bromo-1-methoxy-2-methylhexane.

Molecular Properties

Compound Name5-bromo-1-methoxy-2-methylhexane
PubChem CID64508480
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name5-bromo-1-methoxy-2-methylhexane
SMILESCOCC(C)CCC(C)Br
InChIInChI=1S/C8H17BrO/c1-7(6-10-3)4-5-8(2)9/h7-8H,4-6H2,1-3H3
InChIKeyCDTRADNVKMJBIL-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methoxy-2-methylbutane
CID 115625046
(3S)-4-methoxy-3-methylbutan-1-ol
CID 87593216
1,11-dimethoxy-2-methylundecane
CID 118982395
4-ethoxy-1-methoxy-2-methylbutane
CID 102175642
1-methoxy-2,22-dimethyltetracosane
CID 86173032
1-methoxy-2-methyldecane
CID 13444249
(4-methoxy-3-methylbutyl) dimethyl phosphate
CID 134463907
methane;1-methoxy-2,5-dimethylhexane;1-(2-methoxyethoxy)-2,5-dimethylhexane
CID 161045370
1-methoxy-2,12-dimethyldocosane
CID 91752253
1-methoxy-2,10,24-trimethylheptacosane
CID 86172880
2-bromo-5-methylhexane
CID 15716192
ethane;5-methoxy-N,N,4-trimethylpentan-1-amine
CID 143609953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methoxy-2-methylhexane?
The IUPAC name of 5-bromo-1-methoxy-2-methylhexane (CID 64508480) is 5-bromo-1-methoxy-2-methylhexane.
What is the SMILES notation for 5-bromo-1-methoxy-2-methylhexane?
The canonical SMILES for 5-bromo-1-methoxy-2-methylhexane is COCC(C)CCC(C)Br.
What is the InChIKey of 5-bromo-1-methoxy-2-methylhexane?
The InChIKey is CDTRADNVKMJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-7(6-10-3)4-5-8(2)9/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-bromo-1-methoxy-2-methylhexane?
5-bromo-1-methoxy-2-methylhexane has a molecular weight of 209.13 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methoxy-2-methylhexane is sourced from PubChem (CID 64508480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).