4-(bromomethyl)-1,2-dimethoxyhexane

C9H19BrO2 — CID 165442725

IUPAC4-(bromomethyl)-1,2-dimethoxyhexane
SMILESCCC(CBr)CC(COC)OC
InChIInChI=1S/C9H19BrO2/c1-4-8(6-10)5-9(12-3)7-11-2/h8-9H,4-7H2,1-3H3
InChIKeySMUCTABGOXPECJ-UHFFFAOYSA-N
MW239.15 g/mol
LogP2.46
Rot. Bonds7

About 4-(bromomethyl)-1,2-dimethoxyhexane

4-(bromomethyl)-1,2-dimethoxyhexane (PubChem CID 165442725) has the molecular formula C9H19BrO2 and a molecular weight of 239.15 g/mol. Its IUPAC name is 4-(bromomethyl)-1,2-dimethoxyhexane.

Molecular Properties

Compound Name4-(bromomethyl)-1,2-dimethoxyhexane
PubChem CID165442725
Molecular FormulaC9H19BrO2
Molecular Weight239.15 g/mol
Exact Mass238.06
IUPAC Name4-(bromomethyl)-1,2-dimethoxyhexane
SMILESCCC(CBr)CC(COC)OC
InChIInChI=1S/C9H19BrO2/c1-4-8(6-10)5-9(12-3)7-11-2/h8-9H,4-7H2,1-3H3
InChIKeySMUCTABGOXPECJ-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(bromomethyl)-1,2-dimethoxyhexane?
The IUPAC name of 4-(bromomethyl)-1,2-dimethoxyhexane (CID 165442725) is 4-(bromomethyl)-1,2-dimethoxyhexane.
What is the SMILES notation for 4-(bromomethyl)-1,2-dimethoxyhexane?
The canonical SMILES for 4-(bromomethyl)-1,2-dimethoxyhexane is CCC(CBr)CC(COC)OC.
What is the InChIKey of 4-(bromomethyl)-1,2-dimethoxyhexane?
The InChIKey is SMUCTABGOXPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO2/c1-4-8(6-10)5-9(12-3)7-11-2/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1,2-dimethoxyhexane?
4-(bromomethyl)-1,2-dimethoxyhexane has a molecular weight of 239.15 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,2-dimethoxyhexane is sourced from PubChem (CID 165442725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).