3-methylocta-1,4,6-triyne

C9H8 — CID 141339151

IUPAC3-methylocta-1,4,6-triyne
SMILESC#CC(C)C#CC#CC
InChIInChI=1S/C9H8/c1-4-6-7-8-9(3)5-2/h2,9H,1,3H3
InChIKeyWIKSQNSARBGHCW-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.28
Rot. Bonds

About 3-methylocta-1,4,6-triyne

3-methylocta-1,4,6-triyne (PubChem CID 141339151) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-methylocta-1,4,6-triyne.

Molecular Properties

Compound Name3-methylocta-1,4,6-triyne
PubChem CID141339151
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Name3-methylocta-1,4,6-triyne
SMILESC#CC(C)C#CC#CC
InChIInChI=1S/C9H8/c1-4-6-7-8-9(3)5-2/h2,9H,1,3H3
InChIKeyWIKSQNSARBGHCW-UHFFFAOYSA-N
XLogP1.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylocta-1,4,6-triyne?
The IUPAC name of 3-methylocta-1,4,6-triyne (CID 141339151) is 3-methylocta-1,4,6-triyne.
What is the SMILES notation for 3-methylocta-1,4,6-triyne?
The canonical SMILES for 3-methylocta-1,4,6-triyne is C#CC(C)C#CC#CC.
What is the InChIKey of 3-methylocta-1,4,6-triyne?
The InChIKey is WIKSQNSARBGHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-4-6-7-8-9(3)5-2/h2,9H,1,3H3.
What are the key properties of 3-methylocta-1,4,6-triyne?
3-methylocta-1,4,6-triyne has a molecular weight of 116.16 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylocta-1,4,6-triyne is sourced from PubChem (CID 141339151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).