2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne

C13H24O6 — CID 88777785

IUPAC2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne
SMILESCC(C)(C#CCC(C)(CCC(C)(C)OO)OO)OO
InChIInChI=1S/C13H24O6/c1-11(2,17-14)7-6-8-13(5,19-16)10-9-12(3,4)18-15/h14-16H,8-10H2,1-5H3
InChIKeyVRMNWPQAOPPWOE-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.94
Rot. Bonds7

About 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne

2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne (PubChem CID 88777785) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne.

Molecular Properties

Compound Name2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne
PubChem CID88777785
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne
SMILESCC(C)(C#CCC(C)(CCC(C)(C)OO)OO)OO
InChIInChI=1S/C13H24O6/c1-11(2,17-14)7-6-8-13(5,19-16)10-9-12(3,4)18-15/h14-16H,8-10H2,1-5H3
InChIKeyVRMNWPQAOPPWOE-UHFFFAOYSA-N
XLogP2.94
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne?
The IUPAC name of 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne (CID 88777785) is 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne.
What is the SMILES notation for 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne?
The canonical SMILES for 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne is CC(C)(C#CCC(C)(CCC(C)(C)OO)OO)OO.
What is the InChIKey of 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne?
The InChIKey is VRMNWPQAOPPWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-11(2,17-14)7-6-8-13(5,19-16)10-9-12(3,4)18-15/h14-16H,8-10H2,1-5H3.
What are the key properties of 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne?
2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne has a molecular weight of 276.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9-trihydroperoxy-2,6,9-trimethyldec-3-yne is sourced from PubChem (CID 88777785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).