7-methylocta-1,3,5-triyne

C9H8 — CID 22955371

IUPAC7-methylocta-1,3,5-triyne
SMILESC#CC#CC#CC(C)C
InChIInChI=1S/C9H8/c1-4-5-6-7-8-9(2)3/h1,9H,2-3H3
InChIKeyWKGYPJZAJSVBOJ-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.28
Rot. Bonds

About 7-methylocta-1,3,5-triyne

7-methylocta-1,3,5-triyne (PubChem CID 22955371) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is 7-methylocta-1,3,5-triyne.

Molecular Properties

Compound Name7-methylocta-1,3,5-triyne
PubChem CID22955371
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Name7-methylocta-1,3,5-triyne
SMILESC#CC#CC#CC(C)C
InChIInChI=1S/C9H8/c1-4-5-6-7-8-9(2)3/h1,9H,2-3H3
InChIKeyWKGYPJZAJSVBOJ-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 7-methylocta-1,3,5-triyne?
The IUPAC name of 7-methylocta-1,3,5-triyne (CID 22955371) is 7-methylocta-1,3,5-triyne.
What is the SMILES notation for 7-methylocta-1,3,5-triyne?
The canonical SMILES for 7-methylocta-1,3,5-triyne is C#CC#CC#CC(C)C.
What is the InChIKey of 7-methylocta-1,3,5-triyne?
The InChIKey is WKGYPJZAJSVBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-4-5-6-7-8-9(2)3/h1,9H,2-3H3.
What are the key properties of 7-methylocta-1,3,5-triyne?
7-methylocta-1,3,5-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 7-methylocta-1,3,5-triyne is sourced from PubChem (CID 22955371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).