1-bromo-3-(2-methoxyethyl)-4-methylpentane

C9H19BrO — CID 155141958

IUPAC1-bromo-3-(2-methoxyethyl)-4-methylpentane
SMILESCOCCC(CCBr)C(C)C
InChIInChI=1S/C9H19BrO/c1-8(2)9(4-6-10)5-7-11-3/h8-9H,4-7H2,1-3H3
InChIKeyFXAUOTKUGUKYQU-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.08
Rot. Bonds6

About 1-bromo-3-(2-methoxyethyl)-4-methylpentane

1-bromo-3-(2-methoxyethyl)-4-methylpentane (PubChem CID 155141958) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-bromo-3-(2-methoxyethyl)-4-methylpentane.

Molecular Properties

Compound Name1-bromo-3-(2-methoxyethyl)-4-methylpentane
PubChem CID155141958
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-bromo-3-(2-methoxyethyl)-4-methylpentane
SMILESCOCCC(CCBr)C(C)C
InChIInChI=1S/C9H19BrO/c1-8(2)9(4-6-10)5-7-11-3/h8-9H,4-7H2,1-3H3
InChIKeyFXAUOTKUGUKYQU-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methoxyethyl)-4-methylpentane?
The IUPAC name of 1-bromo-3-(2-methoxyethyl)-4-methylpentane (CID 155141958) is 1-bromo-3-(2-methoxyethyl)-4-methylpentane.
What is the SMILES notation for 1-bromo-3-(2-methoxyethyl)-4-methylpentane?
The canonical SMILES for 1-bromo-3-(2-methoxyethyl)-4-methylpentane is COCCC(CCBr)C(C)C.
What is the InChIKey of 1-bromo-3-(2-methoxyethyl)-4-methylpentane?
The InChIKey is FXAUOTKUGUKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-8(2)9(4-6-10)5-7-11-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-bromo-3-(2-methoxyethyl)-4-methylpentane?
1-bromo-3-(2-methoxyethyl)-4-methylpentane has a molecular weight of 223.15 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methoxyethyl)-4-methylpentane is sourced from PubChem (CID 155141958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).