3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne

C14H26O2 — CID 140562441

IUPAC3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne
SMILESCCCCC#CC(C(C)(C)C)C(C)(C)OO
InChIInChI=1S/C14H26O2/c1-7-8-9-10-11-12(13(2,3)4)14(5,6)16-15/h12,15H,7-9H2,1-6H3
InChIKeyIWWITCZVYJHEKW-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.11
Rot. Bonds4

About 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne

3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne (PubChem CID 140562441) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne.

Molecular Properties

Compound Name3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne
PubChem CID140562441
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne
SMILESCCCCC#CC(C(C)(C)C)C(C)(C)OO
InChIInChI=1S/C14H26O2/c1-7-8-9-10-11-12(13(2,3)4)14(5,6)16-15/h12,15H,7-9H2,1-6H3
InChIKeyIWWITCZVYJHEKW-UHFFFAOYSA-N
XLogP4.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylheptadec-4-yn-3-ol
CID 177304706
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
1-(2,2-dimethyl-1-oct-3-ynoxypropoxy)oct-3-yne
CID 169300341
3-ethyldec-5-yn-4-ol
CID 100982942
(2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium
CID 71370035
O-(2-methylnon-4-yn-3-yloxy)hydroxylamine
CID 102151294
icosa-6,15-diyn-5-ol
CID 18710567
2-methyldec-5-yn-2-ol
CID 135039864
tert-butyl-[(4S)-dec-5-yn-4-yl]oxy-dimethylsilane
CID 154722512
pentadeca-5,10-diyne
CID 15530767
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178
2-hydroperoxy-2-methylpropane;nonane
CID 19855271

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne?
The IUPAC name of 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne (CID 140562441) is 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne.
What is the SMILES notation for 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne?
The canonical SMILES for 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne is CCCCC#CC(C(C)(C)C)C(C)(C)OO.
What is the InChIKey of 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne?
The InChIKey is IWWITCZVYJHEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-8-9-10-11-12(13(2,3)4)14(5,6)16-15/h12,15H,7-9H2,1-6H3.
What are the key properties of 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne?
3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne has a molecular weight of 226.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroperoxy-2-methylnon-4-yne is sourced from PubChem (CID 140562441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).