hepta-1,3,5-triyne

C7H4 — CID 21027022

IUPAChepta-1,3,5-triyne
SMILESC#CC#CC#CC
InChIInChI=1S/C7H4/c1-3-5-7-6-4-2/h1H,2H3
InChIKeyRZZZNMYNZMTPRN-UHFFFAOYSA-N
MW88.11 g/mol
LogP0.65
Rot. Bonds

About hepta-1,3,5-triyne

hepta-1,3,5-triyne (PubChem CID 21027022) has the molecular formula C7H4 and a molecular weight of 88.11 g/mol. Its IUPAC name is hepta-1,3,5-triyne.

Molecular Properties

Compound Namehepta-1,3,5-triyne
PubChem CID21027022
Molecular FormulaC7H4
Molecular Weight88.11 g/mol
Exact Mass88.03
IUPAC Namehepta-1,3,5-triyne
SMILESC#CC#CC#CC
InChIInChI=1S/C7H4/c1-3-5-7-6-4-2/h1H,2H3
InChIKeyRZZZNMYNZMTPRN-UHFFFAOYSA-N
XLogP0.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 50.65
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 hepta-1,3,5-triyne?
The IUPAC name of hepta-1,3,5-triyne (CID 21027022) is hepta-1,3,5-triyne.
What is the SMILES notation for hepta-1,3,5-triyne?
The canonical SMILES for hepta-1,3,5-triyne is C#CC#CC#CC.
What is the InChIKey of hepta-1,3,5-triyne?
The InChIKey is RZZZNMYNZMTPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4/c1-3-5-7-6-4-2/h1H,2H3.
What are the key properties of hepta-1,3,5-triyne?
hepta-1,3,5-triyne has a molecular weight of 88.11 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3,5-triyne is sourced from PubChem (CID 21027022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).