oct-3-en-5-yne

C8H12 — CID 555495

IUPACoct-3-en-5-yne
SMILESCCC#CC=CCC
InChIInChI=1S/C8H12/c1-3-5-7-8-6-4-2/h5,7H,3-4H2,1-2H3
InChIKeyDEDXOXBKCFZRJB-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.37
Rot. Bonds1

About oct-3-en-5-yne

oct-3-en-5-yne (PubChem CID 555495) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is oct-3-en-5-yne.

Molecular Properties

Compound Nameoct-3-en-5-yne
PubChem CID555495
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Nameoct-3-en-5-yne
SMILESCCC#CC=CCC
InChIInChI=1S/C8H12/c1-3-5-7-8-6-4-2/h5,7H,3-4H2,1-2H3
InChIKeyDEDXOXBKCFZRJB-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.37
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 oct-3-en-5-yne?
The IUPAC name of oct-3-en-5-yne (CID 555495) is oct-3-en-5-yne.
What is the SMILES notation for oct-3-en-5-yne?
The canonical SMILES for oct-3-en-5-yne is CCC#CC=CCC.
What is the InChIKey of oct-3-en-5-yne?
The InChIKey is DEDXOXBKCFZRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h5,7H,3-4H2,1-2H3.
What are the key properties of oct-3-en-5-yne?
oct-3-en-5-yne has a molecular weight of 108.18 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-en-5-yne is sourced from PubChem (CID 555495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).