oct-7-en-1,3-diyne

C8H8 — CID 19438453

IUPACoct-7-en-1,3-diyne
SMILESC#CC#CCCC=C
InChIInChI=1S/C8H8/c1-3-5-7-8-6-4-2/h1,4H,2,6,8H2
InChIKeyUHGBVFXGHSBRQT-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.59
Rot. Bonds2

About oct-7-en-1,3-diyne

oct-7-en-1,3-diyne (PubChem CID 19438453) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is oct-7-en-1,3-diyne.

Molecular Properties

Compound Nameoct-7-en-1,3-diyne
PubChem CID19438453
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Nameoct-7-en-1,3-diyne
SMILESC#CC#CCCC=C
InChIInChI=1S/C8H8/c1-3-5-7-8-6-4-2/h1,4H,2,6,8H2
InChIKeyUHGBVFXGHSBRQT-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-7-en-1,3-diyne?
The IUPAC name of oct-7-en-1,3-diyne (CID 19438453) is oct-7-en-1,3-diyne.
What is the SMILES notation for oct-7-en-1,3-diyne?
The canonical SMILES for oct-7-en-1,3-diyne is C#CC#CCCC=C.
What is the InChIKey of oct-7-en-1,3-diyne?
The InChIKey is UHGBVFXGHSBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8/c1-3-5-7-8-6-4-2/h1,4H,2,6,8H2.
What are the key properties of oct-7-en-1,3-diyne?
oct-7-en-1,3-diyne has a molecular weight of 104.15 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-en-1,3-diyne is sourced from PubChem (CID 19438453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).