5-bromo-1-methoxy-2,3,3-trimethylhexane

C10H21BrO — CID 64717905

IUPAC5-bromo-1-methoxy-2,3,3-trimethylhexane
SMILESCOCC(C)C(C)(C)CC(C)Br
InChIInChI=1S/C10H21BrO/c1-8(7-12-5)10(3,4)6-9(2)11/h8-9H,6-7H2,1-5H3
InChIKeyKLEYHSWXKQMZGG-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.47
Rot. Bonds5

About 5-bromo-1-methoxy-2,3,3-trimethylhexane

5-bromo-1-methoxy-2,3,3-trimethylhexane (PubChem CID 64717905) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-bromo-1-methoxy-2,3,3-trimethylhexane.

Molecular Properties

Compound Name5-bromo-1-methoxy-2,3,3-trimethylhexane
PubChem CID64717905
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name5-bromo-1-methoxy-2,3,3-trimethylhexane
SMILESCOCC(C)C(C)(C)CC(C)Br
InChIInChI=1S/C10H21BrO/c1-8(7-12-5)10(3,4)6-9(2)11/h8-9H,6-7H2,1-5H3
InChIKeyKLEYHSWXKQMZGG-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.47
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

3-(1-Bromo-2-methylpropan-2-yl)oxane
CID 165474778
3-Bromo-4,4-bis(methoxymethyl)-2,2-dimethylhexane
CID 19985389
1-(6-Bromohexoxy)-4,4-dimethylpentane
CID 19987564
1-Bromo-5-ethoxy-2,3,3-trimethylhexane
CID 88929409
(2R)-1-bromo-5-methoxy-2,3,3-trimethylhexane
CID 89180715
(2R)-1-bromo-5-methoxy-2,3,3,5-tetramethylhexane
CID 89582385
(4S)-4-bromo-3-tert-butyloxane
CID 90290968
1-(4-Bromobutoxy)-3,5,5-trimethylhexane
CID 139648516
1-Bromo-3-(2-methoxyethyl)-4-methylpentane
CID 155141958
3-(Bromomethyl)-3-(2-methylbutyl)oxetane
CID 156564010
1-Bromo-3-(2-methoxyethyl)hexane
CID 158430243
(1-Bromo-4,5,5-trimethylhexoxy)silane
CID 175273303

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methoxy-2,3,3-trimethylhexane?
The IUPAC name of 5-bromo-1-methoxy-2,3,3-trimethylhexane (CID 64717905) is 5-bromo-1-methoxy-2,3,3-trimethylhexane.
What is the SMILES notation for 5-bromo-1-methoxy-2,3,3-trimethylhexane?
The canonical SMILES for 5-bromo-1-methoxy-2,3,3-trimethylhexane is COCC(C)C(C)(C)CC(C)Br.
What is the InChIKey of 5-bromo-1-methoxy-2,3,3-trimethylhexane?
The InChIKey is KLEYHSWXKQMZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-8(7-12-5)10(3,4)6-9(2)11/h8-9H,6-7H2,1-5H3.
What are the key properties of 5-bromo-1-methoxy-2,3,3-trimethylhexane?
5-bromo-1-methoxy-2,3,3-trimethylhexane has a molecular weight of 237.18 g/mol, XLogP of 3.47, 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-2,3,3-trimethylhexane is sourced from PubChem (CID 64717905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).