1-bromo-4-ethyl-4,7,7-trimethyloctane

C13H27Br — CID 154085294

IUPAC1-bromo-4-ethyl-4,7,7-trimethyloctane
SMILESCCC(C)(CCCBr)CCC(C)(C)C
InChIInChI=1S/C13H27Br/c1-6-13(5,8-7-11-14)10-9-12(2,3)4/h6-11H2,1-5H3
InChIKeyWGLBGJKVFYNGKQ-UHFFFAOYSA-N
MW263.26 g/mol
LogP5.40
Rot. Bonds6

About 1-bromo-4-ethyl-4,7,7-trimethyloctane

1-bromo-4-ethyl-4,7,7-trimethyloctane (PubChem CID 154085294) has the molecular formula C13H27Br and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-bromo-4-ethyl-4,7,7-trimethyloctane.

Molecular Properties

Compound Name1-bromo-4-ethyl-4,7,7-trimethyloctane
PubChem CID154085294
Molecular FormulaC13H27Br
Molecular Weight263.26 g/mol
Exact Mass262.13
IUPAC Name1-bromo-4-ethyl-4,7,7-trimethyloctane
SMILESCCC(C)(CCCBr)CCC(C)(C)C
InChIInChI=1S/C13H27Br/c1-6-13(5,8-7-11-14)10-9-12(2,3)4/h6-11H2,1-5H3
InChIKeyWGLBGJKVFYNGKQ-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.26
LogP ≤ 55.40
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 1-bromo-4-ethyl-4,7,7-trimethyloctane?
The IUPAC name of 1-bromo-4-ethyl-4,7,7-trimethyloctane (CID 154085294) is 1-bromo-4-ethyl-4,7,7-trimethyloctane.
What is the SMILES notation for 1-bromo-4-ethyl-4,7,7-trimethyloctane?
The canonical SMILES for 1-bromo-4-ethyl-4,7,7-trimethyloctane is CCC(C)(CCCBr)CCC(C)(C)C.
What is the InChIKey of 1-bromo-4-ethyl-4,7,7-trimethyloctane?
The InChIKey is WGLBGJKVFYNGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27Br/c1-6-13(5,8-7-11-14)10-9-12(2,3)4/h6-11H2,1-5H3.
What are the key properties of 1-bromo-4-ethyl-4,7,7-trimethyloctane?
1-bromo-4-ethyl-4,7,7-trimethyloctane has a molecular weight of 263.26 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethyl-4,7,7-trimethyloctane is sourced from PubChem (CID 154085294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).