2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol

C11H20O5 — CID 88777125

IUPAC2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol
SMILESCC(C)(C#CCC(O)CC(C)(C)OO)OO
InChIInChI=1S/C11H20O5/c1-10(2,15-13)7-5-6-9(12)8-11(3,4)16-14/h9,12-14H,6,8H2,1-4H3
InChIKeyXQZBLKCJDDFLTM-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.67
Rot. Bonds5

About 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol

2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol (PubChem CID 88777125) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol.

Molecular Properties

Compound Name2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol
PubChem CID88777125
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol
SMILESCC(C)(C#CCC(O)CC(C)(C)OO)OO
InChIInChI=1S/C11H20O5/c1-10(2,15-13)7-5-6-9(12)8-11(3,4)16-14/h9,12-14H,6,8H2,1-4H3
InChIKeyXQZBLKCJDDFLTM-UHFFFAOYSA-N
XLogP1.67
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol?
The IUPAC name of 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol (CID 88777125) is 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol.
What is the SMILES notation for 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol?
The canonical SMILES for 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol is CC(C)(C#CCC(O)CC(C)(C)OO)OO.
What is the InChIKey of 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol?
The InChIKey is XQZBLKCJDDFLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-10(2,15-13)7-5-6-9(12)8-11(3,4)16-14/h9,12-14H,6,8H2,1-4H3.
What are the key properties of 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol?
2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol has a molecular weight of 232.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydroperoxy-2,8-dimethylnon-6-yn-4-ol is sourced from PubChem (CID 88777125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).