1-bromo-5-butoxy-2,2,4,4-tetramethylpentane

C13H27BrO — CID 129036184

IUPAC1-bromo-5-butoxy-2,2,4,4-tetramethylpentane
SMILESCCCCOCC(C)(C)CC(C)(C)CBr
InChIInChI=1S/C13H27BrO/c1-6-7-8-15-11-13(4,5)9-12(2,3)10-14/h6-11H2,1-5H3
InChIKeyNOYZVKZCIOGRNT-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.64
Rot. Bonds8

About 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane

1-bromo-5-butoxy-2,2,4,4-tetramethylpentane (PubChem CID 129036184) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane.

Molecular Properties

Compound Name1-bromo-5-butoxy-2,2,4,4-tetramethylpentane
PubChem CID129036184
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name1-bromo-5-butoxy-2,2,4,4-tetramethylpentane
SMILESCCCCOCC(C)(C)CC(C)(C)CBr
InChIInChI=1S/C13H27BrO/c1-6-7-8-15-11-13(4,5)9-12(2,3)10-14/h6-11H2,1-5H3
InChIKeyNOYZVKZCIOGRNT-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane?
The IUPAC name of 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane (CID 129036184) is 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane.
What is the SMILES notation for 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane?
The canonical SMILES for 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane is CCCCOCC(C)(C)CC(C)(C)CBr.
What is the InChIKey of 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane?
The InChIKey is NOYZVKZCIOGRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-6-7-8-15-11-13(4,5)9-12(2,3)10-14/h6-11H2,1-5H3.
What are the key properties of 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane?
1-bromo-5-butoxy-2,2,4,4-tetramethylpentane has a molecular weight of 279.26 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-butoxy-2,2,4,4-tetramethylpentane is sourced from PubChem (CID 129036184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).