2-hydroperoxy-2-methylpropane;nonane

C13H30O2 — CID 19855271

IUPAC2-hydroperoxy-2-methylpropane;nonane
SMILESCC(C)(C)OO.CCCCCCCCC
InChIInChI=1S/C9H20.C4H10O2/c1-3-5-7-9-8-6-4-2;1-4(2,3)6-5/h3-9H2,1-2H3;5H,1-3H3
InChIKeyDAJDFNATUYTLKK-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.03
Rot. Bonds6

About 2-hydroperoxy-2-methylpropane;nonane

2-hydroperoxy-2-methylpropane;nonane (PubChem CID 19855271) has the molecular formula C13H30O2 and a molecular weight of 218.38 g/mol. Its IUPAC name is 2-hydroperoxy-2-methylpropane;nonane.

Molecular Properties

Compound Name2-hydroperoxy-2-methylpropane;nonane
PubChem CID19855271
Molecular FormulaC13H30O2
Molecular Weight218.38 g/mol
Exact Mass218.22
IUPAC Name2-hydroperoxy-2-methylpropane;nonane
SMILESCC(C)(C)OO.CCCCCCCCC
InChIInChI=1S/C9H20.C4H10O2/c1-3-5-7-9-8-6-4-2;1-4(2,3)6-5/h3-9H2,1-2H3;5H,1-3H3
InChIKeyDAJDFNATUYTLKK-UHFFFAOYSA-N
XLogP5.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-hydroperoxy-2-methyltridecane
CID 140639786
2-hydroperoxy-2-methylnonane
CID 15188455
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;undecane
CID 174934900
2,2-dimethylpropane;heptane
CID 144531055
decane;ruthenium
CID 160818595
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843
(3S)-3-hydroperoxy-3-methylnonadecan-1-ol
CID 11163338
methanol;undecane
CID 161373911
tert-butyl hydrogen carbonate;octane
CID 174792423
3-ethyl-3-hydroperoxytridecane
CID 140733477
tert-butyl 2,2-dihydroperoxyoctanoate
CID 175456717
triacontane
CID 12535

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-methylpropane;nonane?
The IUPAC name of 2-hydroperoxy-2-methylpropane;nonane (CID 19855271) is 2-hydroperoxy-2-methylpropane;nonane.
What is the SMILES notation for 2-hydroperoxy-2-methylpropane;nonane?
The canonical SMILES for 2-hydroperoxy-2-methylpropane;nonane is CC(C)(C)OO.CCCCCCCCC.
What is the InChIKey of 2-hydroperoxy-2-methylpropane;nonane?
The InChIKey is DAJDFNATUYTLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C4H10O2/c1-3-5-7-9-8-6-4-2;1-4(2,3)6-5/h3-9H2,1-2H3;5H,1-3H3.
What are the key properties of 2-hydroperoxy-2-methylpropane;nonane?
2-hydroperoxy-2-methylpropane;nonane has a molecular weight of 218.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methylpropane;nonane is sourced from PubChem (CID 19855271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).