nona-1,4,7-triyne

C9H8 — CID 19849482

IUPACnona-1,4,7-triyne
SMILESC#CCC#CCC#CC
InChIInChI=1S/C9H8/c1-3-5-7-9-8-6-4-2/h1H,5,8H2,2H3
InChIKeyNZCKFMAKNRXUNI-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.43
Rot. Bonds

About nona-1,4,7-triyne

nona-1,4,7-triyne (PubChem CID 19849482) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is nona-1,4,7-triyne.

Molecular Properties

Compound Namenona-1,4,7-triyne
PubChem CID19849482
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Namenona-1,4,7-triyne
SMILESC#CCC#CCC#CC
InChIInChI=1S/C9H8/c1-3-5-7-9-8-6-4-2/h1H,5,8H2,2H3
InChIKeyNZCKFMAKNRXUNI-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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 nona-1,4,7-triyne?
The IUPAC name of nona-1,4,7-triyne (CID 19849482) is nona-1,4,7-triyne.
What is the SMILES notation for nona-1,4,7-triyne?
The canonical SMILES for nona-1,4,7-triyne is C#CCC#CCC#CC.
What is the InChIKey of nona-1,4,7-triyne?
The InChIKey is NZCKFMAKNRXUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-3-5-7-9-8-6-4-2/h1H,5,8H2,2H3.
What are the key properties of nona-1,4,7-triyne?
nona-1,4,7-triyne has a molecular weight of 116.16 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,4,7-triyne is sourced from PubChem (CID 19849482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).