6-bromo-1-methoxy-4,4-dimethylheptane

C10H21BrO — CID 64716219

IUPAC6-bromo-1-methoxy-4,4-dimethylheptane
SMILESCOCCCC(C)(C)CC(C)Br
InChIInChI=1S/C10H21BrO/c1-9(11)8-10(2,3)6-5-7-12-4/h9H,5-8H2,1-4H3
InChIKeyXVGOIGLFYWVYSD-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.61
Rot. Bonds6

About 6-bromo-1-methoxy-4,4-dimethylheptane

6-bromo-1-methoxy-4,4-dimethylheptane (PubChem CID 64716219) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 6-bromo-1-methoxy-4,4-dimethylheptane.

Molecular Properties

Compound Name6-bromo-1-methoxy-4,4-dimethylheptane
PubChem CID64716219
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name6-bromo-1-methoxy-4,4-dimethylheptane
SMILESCOCCCC(C)(C)CC(C)Br
InChIInChI=1S/C10H21BrO/c1-9(11)8-10(2,3)6-5-7-12-4/h9H,5-8H2,1-4H3
InChIKeyXVGOIGLFYWVYSD-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-bromo-1-methoxy-4,4-dimethylheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methoxy-4,4-dimethylheptane?
The IUPAC name of 6-bromo-1-methoxy-4,4-dimethylheptane (CID 64716219) is 6-bromo-1-methoxy-4,4-dimethylheptane.
What is the SMILES notation for 6-bromo-1-methoxy-4,4-dimethylheptane?
The canonical SMILES for 6-bromo-1-methoxy-4,4-dimethylheptane is COCCCC(C)(C)CC(C)Br.
What is the InChIKey of 6-bromo-1-methoxy-4,4-dimethylheptane?
The InChIKey is XVGOIGLFYWVYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-9(11)8-10(2,3)6-5-7-12-4/h9H,5-8H2,1-4H3.
What are the key properties of 6-bromo-1-methoxy-4,4-dimethylheptane?
6-bromo-1-methoxy-4,4-dimethylheptane has a molecular weight of 237.18 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methoxy-4,4-dimethylheptane is sourced from PubChem (CID 64716219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).