3-bromo-4-(methoxymethyl)-2-methylhexane

C9H19BrO — CID 79298879

IUPAC3-bromo-4-(methoxymethyl)-2-methylhexane
SMILESCCC(COC)C(Br)C(C)C
InChIInChI=1S/C9H19BrO/c1-5-8(6-11-4)9(10)7(2)3/h7-9H,5-6H2,1-4H3
InChIKeyDQARRQVLXCAKSX-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.08
Rot. Bonds5

About 3-bromo-4-(methoxymethyl)-2-methylhexane

3-bromo-4-(methoxymethyl)-2-methylhexane (PubChem CID 79298879) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-bromo-4-(methoxymethyl)-2-methylhexane.

Molecular Properties

Compound Name3-bromo-4-(methoxymethyl)-2-methylhexane
PubChem CID79298879
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name3-bromo-4-(methoxymethyl)-2-methylhexane
SMILESCCC(COC)C(Br)C(C)C
InChIInChI=1S/C9H19BrO/c1-5-8(6-11-4)9(10)7(2)3/h7-9H,5-6H2,1-4H3
InChIKeyDQARRQVLXCAKSX-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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

(3S)-3-(methoxymethyl)-2-methylpentane
CID 171658474
ethane;3-(methoxymethyl)-2-methylpentane
CID 142448255
3,4-bis(methoxymethyl)hexane
CID 142709823
3-bromo-1-methoxy-2,4-dimethylpentane
CID 79298776
4-(methoxymethyl)-2-methylhexan-3-amine
CID 79298395
3-(methoxymethyl)pentan-2-amine
CID 66437856
1,4-dimethoxy-2-(methoxymethyl)-3-methylbutane
CID 59866935
3-ethyl-1-methoxypentan-2-ol
CID 79568083
(3S)-3-(methoxymethyl)-2,5-dimethylhexane
CID 121338192
2,4-diethyl-6-(methoxymethyl)-3,5-dimethyloctan-1-ol
CID 170068950
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)butanamide
CID 65047437
3-(methoxymethyl)heptan-4-ol
CID 83051551

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(methoxymethyl)-2-methylhexane?
The IUPAC name of 3-bromo-4-(methoxymethyl)-2-methylhexane (CID 79298879) is 3-bromo-4-(methoxymethyl)-2-methylhexane.
What is the SMILES notation for 3-bromo-4-(methoxymethyl)-2-methylhexane?
The canonical SMILES for 3-bromo-4-(methoxymethyl)-2-methylhexane is CCC(COC)C(Br)C(C)C.
What is the InChIKey of 3-bromo-4-(methoxymethyl)-2-methylhexane?
The InChIKey is DQARRQVLXCAKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-5-8(6-11-4)9(10)7(2)3/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-bromo-4-(methoxymethyl)-2-methylhexane?
3-bromo-4-(methoxymethyl)-2-methylhexane has a molecular weight of 223.15 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(methoxymethyl)-2-methylhexane is sourced from PubChem (CID 79298879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).