oct-4-yne

C8H14 — CID 16029

IUPACoct-4-yne
SMILESCCCC#CCCC
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKeyGZTNBKQTTZSQNS-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.59
Rot. Bonds2

About oct-4-yne

oct-4-yne (PubChem CID 16029) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is oct-4-yne.

Molecular Properties

Compound Nameoct-4-yne
PubChem CID16029
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Nameoct-4-yne
SMILESCCCC#CCCC
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKeyGZTNBKQTTZSQNS-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.59
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-4-yne?
The IUPAC name of oct-4-yne (CID 16029) is oct-4-yne.
What is the SMILES notation for oct-4-yne?
The canonical SMILES for oct-4-yne is CCCC#CCCC.
What is the InChIKey of oct-4-yne?
The InChIKey is GZTNBKQTTZSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3.
What are the key properties of oct-4-yne?
oct-4-yne has a molecular weight of 110.20 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-4-yne is sourced from PubChem (CID 16029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).