1-(4-bromobutoxy)-3,5,5-trimethylhexane

C13H27BrO — CID 139648516

IUPAC1-(4-bromobutoxy)-3,5,5-trimethylhexane
SMILESCC(CCOCCCCBr)CC(C)(C)C
InChIInChI=1S/C13H27BrO/c1-12(11-13(2,3)4)7-10-15-9-6-5-8-14/h12H,5-11H2,1-4H3
InChIKeyRWCKRNGPKXPQOL-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.64
Rot. Bonds8

About 1-(4-bromobutoxy)-3,5,5-trimethylhexane

1-(4-bromobutoxy)-3,5,5-trimethylhexane (PubChem CID 139648516) has the molecular formula C13H27BrO and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1-(4-bromobutoxy)-3,5,5-trimethylhexane
PubChem CID139648516
Molecular FormulaC13H27BrO
Molecular Weight279.26 g/mol
Exact Mass278.12
IUPAC Name1-(4-bromobutoxy)-3,5,5-trimethylhexane
SMILESCC(CCOCCCCBr)CC(C)(C)C
InChIInChI=1S/C13H27BrO/c1-12(11-13(2,3)4)7-10-15-9-6-5-8-14/h12H,5-11H2,1-4H3
InChIKeyRWCKRNGPKXPQOL-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'}

Analyze 1-(4-bromobutoxy)-3,5,5-trimethylhexane 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 1-(4-bromobutoxy)-3,5,5-trimethylhexane?
The IUPAC name of 1-(4-bromobutoxy)-3,5,5-trimethylhexane (CID 139648516) is 1-(4-bromobutoxy)-3,5,5-trimethylhexane.
What is the SMILES notation for 1-(4-bromobutoxy)-3,5,5-trimethylhexane?
The canonical SMILES for 1-(4-bromobutoxy)-3,5,5-trimethylhexane is CC(CCOCCCCBr)CC(C)(C)C.
What is the InChIKey of 1-(4-bromobutoxy)-3,5,5-trimethylhexane?
The InChIKey is RWCKRNGPKXPQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO/c1-12(11-13(2,3)4)7-10-15-9-6-5-8-14/h12H,5-11H2,1-4H3.
What are the key properties of 1-(4-bromobutoxy)-3,5,5-trimethylhexane?
1-(4-bromobutoxy)-3,5,5-trimethylhexane 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-(4-bromobutoxy)-3,5,5-trimethylhexane is sourced from PubChem (CID 139648516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).