3-(bromomethyl)-2,2,6,6-tetramethylheptane

C12H25Br — CID 83143081

IUPAC3-(bromomethyl)-2,2,6,6-tetramethylheptane
SMILESCC(C)(C)CCC(CBr)C(C)(C)C
InChIInChI=1S/C12H25Br/c1-11(2,3)8-7-10(9-13)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyUWVWBYCDKTYGRT-UHFFFAOYSA-N
MW249.24 g/mol
LogP4.87
Rot. Bonds3

About 3-(bromomethyl)-2,2,6,6-tetramethylheptane

3-(bromomethyl)-2,2,6,6-tetramethylheptane (PubChem CID 83143081) has the molecular formula C12H25Br and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-(bromomethyl)-2,2,6,6-tetramethylheptane.

Molecular Properties

Compound Name3-(bromomethyl)-2,2,6,6-tetramethylheptane
PubChem CID83143081
Molecular FormulaC12H25Br
Molecular Weight249.24 g/mol
Exact Mass248.11
IUPAC Name3-(bromomethyl)-2,2,6,6-tetramethylheptane
SMILESCC(C)(C)CCC(CBr)C(C)(C)C
InChIInChI=1S/C12H25Br/c1-11(2,3)8-7-10(9-13)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyUWVWBYCDKTYGRT-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(bromomethyl)-2,2,6,6-tetramethylheptane?
The IUPAC name of 3-(bromomethyl)-2,2,6,6-tetramethylheptane (CID 83143081) is 3-(bromomethyl)-2,2,6,6-tetramethylheptane.
What is the SMILES notation for 3-(bromomethyl)-2,2,6,6-tetramethylheptane?
The canonical SMILES for 3-(bromomethyl)-2,2,6,6-tetramethylheptane is CC(C)(C)CCC(CBr)C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-2,2,6,6-tetramethylheptane?
The InChIKey is UWVWBYCDKTYGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Br/c1-11(2,3)8-7-10(9-13)12(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 3-(bromomethyl)-2,2,6,6-tetramethylheptane?
3-(bromomethyl)-2,2,6,6-tetramethylheptane has a molecular weight of 249.24 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,2,6,6-tetramethylheptane is sourced from PubChem (CID 83143081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).