6-bromo-2-methoxy-2-methylheptane

C9H19BrO — CID 22749821

IUPAC6-bromo-2-methoxy-2-methylheptane
SMILESCOC(C)(C)CCCC(C)Br
InChIInChI=1S/C9H19BrO/c1-8(10)6-5-7-9(2,3)11-4/h8H,5-7H2,1-4H3
InChIKeyYXDDJURPWCXDLE-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.37
Rot. Bonds5

About 6-bromo-2-methoxy-2-methylheptane

6-bromo-2-methoxy-2-methylheptane (PubChem CID 22749821) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 6-bromo-2-methoxy-2-methylheptane.

Molecular Properties

Compound Name6-bromo-2-methoxy-2-methylheptane
PubChem CID22749821
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name6-bromo-2-methoxy-2-methylheptane
SMILESCOC(C)(C)CCCC(C)Br
InChIInChI=1S/C9H19BrO/c1-8(10)6-5-7-9(2,3)11-4/h8H,5-7H2,1-4H3
InChIKeyYXDDJURPWCXDLE-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.37
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 6-bromo-2-methoxy-2-methylheptane?
The IUPAC name of 6-bromo-2-methoxy-2-methylheptane (CID 22749821) is 6-bromo-2-methoxy-2-methylheptane.
What is the SMILES notation for 6-bromo-2-methoxy-2-methylheptane?
The canonical SMILES for 6-bromo-2-methoxy-2-methylheptane is COC(C)(C)CCCC(C)Br.
What is the InChIKey of 6-bromo-2-methoxy-2-methylheptane?
The InChIKey is YXDDJURPWCXDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-8(10)6-5-7-9(2,3)11-4/h8H,5-7H2,1-4H3.
What are the key properties of 6-bromo-2-methoxy-2-methylheptane?
6-bromo-2-methoxy-2-methylheptane has a molecular weight of 223.15 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methoxy-2-methylheptane is sourced from PubChem (CID 22749821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).