octa-1,6-diyne

C8H10 — CID 524955

IUPACocta-1,6-diyne
SMILESC#CCCCC#CC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1H,5,7-8H2,2H3
InChIKeyHUPKWBBKMAGWFY-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.81
Rot. Bonds2

About octa-1,6-diyne

octa-1,6-diyne (PubChem CID 524955) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is octa-1,6-diyne.

Molecular Properties

Compound Nameocta-1,6-diyne
PubChem CID524955
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Nameocta-1,6-diyne
SMILESC#CCCCC#CC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1H,5,7-8H2,2H3
InChIKeyHUPKWBBKMAGWFY-UHFFFAOYSA-N
XLogP1.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octa-1,6-diyne?
The IUPAC name of octa-1,6-diyne (CID 524955) is octa-1,6-diyne.
What is the SMILES notation for octa-1,6-diyne?
The canonical SMILES for octa-1,6-diyne is C#CCCCC#CC.
What is the InChIKey of octa-1,6-diyne?
The InChIKey is HUPKWBBKMAGWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1H,5,7-8H2,2H3.
What are the key properties of octa-1,6-diyne?
octa-1,6-diyne has a molecular weight of 106.17 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,6-diyne is sourced from PubChem (CID 524955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).