1-tert-butylperoxy-7,7-dimethylnon-1-yne

C15H28O2 — CID 175007739

IUPAC1-tert-butylperoxy-7,7-dimethylnon-1-yne
SMILESCCC(C)(C)CCCCC#COOC(C)(C)C
InChIInChI=1S/C15H28O2/c1-7-15(5,6)12-10-8-9-11-13-16-17-14(2,3)4/h7-10,12H2,1-6H3
InChIKeyLPXTVEYTYLCLLJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.69
Rot. Bonds6

About 1-tert-butylperoxy-7,7-dimethylnon-1-yne

1-tert-butylperoxy-7,7-dimethylnon-1-yne (PubChem CID 175007739) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-tert-butylperoxy-7,7-dimethylnon-1-yne.

Molecular Properties

Compound Name1-tert-butylperoxy-7,7-dimethylnon-1-yne
PubChem CID175007739
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name1-tert-butylperoxy-7,7-dimethylnon-1-yne
SMILESCCC(C)(C)CCCCC#COOC(C)(C)C
InChIInChI=1S/C15H28O2/c1-7-15(5,6)12-10-8-9-11-13-16-17-14(2,3)4/h7-10,12H2,1-6H3
InChIKeyLPXTVEYTYLCLLJ-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-tert-butylperoxy-7,7-dimethylnon-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6,6-Trimethylundec-3-yn-2-ol
CID 22961919
5-(2-Hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane
CID 140602028
3,3-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane
CID 175007736
1-Tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 175007738

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxy-7,7-dimethylnon-1-yne?
The IUPAC name of 1-tert-butylperoxy-7,7-dimethylnon-1-yne (CID 175007739) is 1-tert-butylperoxy-7,7-dimethylnon-1-yne.
What is the SMILES notation for 1-tert-butylperoxy-7,7-dimethylnon-1-yne?
The canonical SMILES for 1-tert-butylperoxy-7,7-dimethylnon-1-yne is CCC(C)(C)CCCCC#COOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxy-7,7-dimethylnon-1-yne?
The InChIKey is LPXTVEYTYLCLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-7-15(5,6)12-10-8-9-11-13-16-17-14(2,3)4/h7-10,12H2,1-6H3.
What are the key properties of 1-tert-butylperoxy-7,7-dimethylnon-1-yne?
1-tert-butylperoxy-7,7-dimethylnon-1-yne has a molecular weight of 240.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-7,7-dimethylnon-1-yne is sourced from PubChem (CID 175007739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).