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

C8H17BrO — CID 15737636

IUPAC2-bromo-1-methoxy-4,4-dimethylpentane
SMILESCOCC(Br)CC(C)(C)C
InChIInChI=1S/C8H17BrO/c1-8(2,3)5-7(9)6-10-4/h7H,5-6H2,1-4H3
InChIKeySMPMTGBRIJAMAU-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.83
Rot. Bonds3

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

2-bromo-1-methoxy-4,4-dimethylpentane (PubChem CID 15737636) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4,4-dimethylpentane.

Molecular Properties

Compound Name2-bromo-1-methoxy-4,4-dimethylpentane
PubChem CID15737636
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name2-bromo-1-methoxy-4,4-dimethylpentane
SMILESCOCC(Br)CC(C)(C)C
InChIInChI=1S/C8H17BrO/c1-8(2,3)5-7(9)6-10-4/h7H,5-6H2,1-4H3
InChIKeySMPMTGBRIJAMAU-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.83
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 2-bromo-1-methoxy-4,4-dimethylpentane?
The IUPAC name of 2-bromo-1-methoxy-4,4-dimethylpentane (CID 15737636) is 2-bromo-1-methoxy-4,4-dimethylpentane.
What is the SMILES notation for 2-bromo-1-methoxy-4,4-dimethylpentane?
The canonical SMILES for 2-bromo-1-methoxy-4,4-dimethylpentane is COCC(Br)CC(C)(C)C.
What is the InChIKey of 2-bromo-1-methoxy-4,4-dimethylpentane?
The InChIKey is SMPMTGBRIJAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-8(2,3)5-7(9)6-10-4/h7H,5-6H2,1-4H3.
What are the key properties of 2-bromo-1-methoxy-4,4-dimethylpentane?
2-bromo-1-methoxy-4,4-dimethylpentane has a molecular weight of 209.13 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-4,4-dimethylpentane is sourced from PubChem (CID 15737636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).