3-bromo-1-methoxy-2,4-dimethylpentane

C8H17BrO — CID 79298776

IUPAC3-bromo-1-methoxy-2,4-dimethylpentane
SMILESCOCC(C)C(Br)C(C)C
InChIInChI=1S/C8H17BrO/c1-6(2)8(9)7(3)5-10-4/h6-8H,5H2,1-4H3
InChIKeySCWWIDOPIODTRX-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.69
Rot. Bonds4

About 3-bromo-1-methoxy-2,4-dimethylpentane

3-bromo-1-methoxy-2,4-dimethylpentane (PubChem CID 79298776) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 3-bromo-1-methoxy-2,4-dimethylpentane.

Molecular Properties

Compound Name3-bromo-1-methoxy-2,4-dimethylpentane
PubChem CID79298776
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name3-bromo-1-methoxy-2,4-dimethylpentane
SMILESCOCC(C)C(Br)C(C)C
InChIInChI=1S/C8H17BrO/c1-6(2)8(9)7(3)5-10-4/h6-8H,5H2,1-4H3
InChIKeySCWWIDOPIODTRX-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.69
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 3-bromo-1-methoxy-2,4-dimethylpentane?
The IUPAC name of 3-bromo-1-methoxy-2,4-dimethylpentane (CID 79298776) is 3-bromo-1-methoxy-2,4-dimethylpentane.
What is the SMILES notation for 3-bromo-1-methoxy-2,4-dimethylpentane?
The canonical SMILES for 3-bromo-1-methoxy-2,4-dimethylpentane is COCC(C)C(Br)C(C)C.
What is the InChIKey of 3-bromo-1-methoxy-2,4-dimethylpentane?
The InChIKey is SCWWIDOPIODTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-6(2)8(9)7(3)5-10-4/h6-8H,5H2,1-4H3.
What are the key properties of 3-bromo-1-methoxy-2,4-dimethylpentane?
3-bromo-1-methoxy-2,4-dimethylpentane has a molecular weight of 209.13 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methoxy-2,4-dimethylpentane is sourced from PubChem (CID 79298776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).