hepta-1,3,5-triyne

C7H3- — CID 23404648

IUPAChepta-1,3,5-triyne
SMILESC#CC#CC#C[CH2-]
InChIInChI=1S/C7H3/c1-3-5-7-6-4-2/h1H,2H2/q-1
InChIKeyQATHILZVAJLHGL-UHFFFAOYSA-N
MW87.10 g/mol
LogP0.46
Rot. Bonds

About hepta-1,3,5-triyne

hepta-1,3,5-triyne (PubChem CID 23404648) has the molecular formula C7H3- and a molecular weight of 87.10 g/mol. Its IUPAC name is hepta-1,3,5-triyne.

Molecular Properties

Compound Namehepta-1,3,5-triyne
PubChem CID23404648
Molecular FormulaC7H3-
Molecular Weight87.10 g/mol
Exact Mass87.02
IUPAC Namehepta-1,3,5-triyne
SMILESC#CC#CC#C[CH2-]
InChIInChI=1S/C7H3/c1-3-5-7-6-4-2/h1H,2H2/q-1
InChIKeyQATHILZVAJLHGL-UHFFFAOYSA-N
XLogP0.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.10
LogP ≤ 50.46
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 hepta-1,3,5-triyne?
The IUPAC name of hepta-1,3,5-triyne (CID 23404648) 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#C[CH2-].
What is the InChIKey of hepta-1,3,5-triyne?
The InChIKey is QATHILZVAJLHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3/c1-3-5-7-6-4-2/h1H,2H2/q-1.
What are the key properties of hepta-1,3,5-triyne?
hepta-1,3,5-triyne has a molecular weight of 87.10 g/mol, XLogP of 0.46, 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 23404648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).