hexa-2,4-diyne

C18H18 — CID 90778398

IUPAChexa-2,4-diyne
SMILESCC#CC#CC.CC#CC#CC.CC#CC#CC
InChIInChI=1S/3C6H6/c3*1-3-5-6-4-2/h3*1-2H3
InChIKeyBQJSEBGJXVFEED-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.10
Rot. Bonds

About hexa-2,4-diyne

hexa-2,4-diyne (PubChem CID 90778398) has the molecular formula C18H18 and a molecular weight of 234.34 g/mol. Its IUPAC name is hexa-2,4-diyne.

Molecular Properties

Compound Namehexa-2,4-diyne
PubChem CID90778398
Molecular FormulaC18H18
Molecular Weight234.34 g/mol
Exact Mass234.14
IUPAC Namehexa-2,4-diyne
SMILESCC#CC#CC.CC#CC#CC.CC#CC#CC
InChIInChI=1S/3C6H6/c3*1-3-5-6-4-2/h3*1-2H3
InChIKeyBQJSEBGJXVFEED-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.10
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 hexa-2,4-diyne?
The IUPAC name of hexa-2,4-diyne (CID 90778398) is hexa-2,4-diyne.
What is the SMILES notation for hexa-2,4-diyne?
The canonical SMILES for hexa-2,4-diyne is CC#CC#CC.CC#CC#CC.CC#CC#CC.
What is the InChIKey of hexa-2,4-diyne?
The InChIKey is BQJSEBGJXVFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6/c3*1-3-5-6-4-2/h3*1-2H3.
What are the key properties of hexa-2,4-diyne?
hexa-2,4-diyne has a molecular weight of 234.34 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-diyne is sourced from PubChem (CID 90778398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).