hexa-2,4-diyne

C6H5- — CID 23550177

IUPAChexa-2,4-diyne
SMILES[CH2-]C#CC#CC
InChIInChI=1S/C6H5/c1-3-5-6-4-2/h1H2,2H3/q-1
InChIKeyKLXMEFIODHLPTC-UHFFFAOYSA-N
MW77.11 g/mol
LogP0.85
Rot. Bonds

About hexa-2,4-diyne

hexa-2,4-diyne (PubChem CID 23550177) has the molecular formula C6H5- and a molecular weight of 77.11 g/mol. Its IUPAC name is hexa-2,4-diyne.

Molecular Properties

Compound Namehexa-2,4-diyne
PubChem CID23550177
Molecular FormulaC6H5-
Molecular Weight77.11 g/mol
Exact Mass77.04
IUPAC Namehexa-2,4-diyne
SMILES[CH2-]C#CC#CC
InChIInChI=1S/C6H5/c1-3-5-6-4-2/h1H2,2H3/q-1
InChIKeyKLXMEFIODHLPTC-UHFFFAOYSA-N
XLogP0.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.11
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 23550177) is hexa-2,4-diyne.
What is the SMILES notation for hexa-2,4-diyne?
The canonical SMILES for hexa-2,4-diyne is [CH2-]C#CC#CC.
What is the InChIKey of hexa-2,4-diyne?
The InChIKey is KLXMEFIODHLPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5/c1-3-5-6-4-2/h1H2,2H3/q-1.
What are the key properties of hexa-2,4-diyne?
hexa-2,4-diyne has a molecular weight of 77.11 g/mol, XLogP of 0.85, 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 23550177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).