octa-1,5-diyne

C8H10 — CID 522621

IUPACocta-1,5-diyne
SMILESC#CCCC#CCC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1H,4-5,7H2,2H3
InChIKeyCKRXBCDXHHIQDX-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.81
Rot. Bonds1

About octa-1,5-diyne

octa-1,5-diyne (PubChem CID 522621) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is octa-1,5-diyne.

Molecular Properties

Compound Nameocta-1,5-diyne
PubChem CID522621
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Nameocta-1,5-diyne
SMILESC#CCCC#CCC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1H,4-5,7H2,2H3
InChIKeyCKRXBCDXHHIQDX-UHFFFAOYSA-N
XLogP1.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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'}

Analyze octa-1,5-diyne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octa-1,5-diyne?
The IUPAC name of octa-1,5-diyne (CID 522621) is octa-1,5-diyne.
What is the SMILES notation for octa-1,5-diyne?
The canonical SMILES for octa-1,5-diyne is C#CCCC#CCC.
What is the InChIKey of octa-1,5-diyne?
The InChIKey is CKRXBCDXHHIQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1H,4-5,7H2,2H3.
What are the key properties of octa-1,5-diyne?
octa-1,5-diyne has a molecular weight of 106.17 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,5-diyne is sourced from PubChem (CID 522621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).