oct-1-en-7-yne

C8H12 — CID 524956

IUPACoct-1-en-7-yne
SMILESC#CCCCCC=C
InChIInChI=1S/C8H12/c1-3-5-7-8-6-4-2/h1,4H,2,5-8H2
InChIKeySNTQTQGMBSQRJZ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.37
Rot. Bonds4

About oct-1-en-7-yne

oct-1-en-7-yne (PubChem CID 524956) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is oct-1-en-7-yne.

Molecular Properties

Compound Nameoct-1-en-7-yne
PubChem CID524956
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Nameoct-1-en-7-yne
SMILESC#CCCCCC=C
InChIInChI=1S/C8H12/c1-3-5-7-8-6-4-2/h1,4H,2,5-8H2
InChIKeySNTQTQGMBSQRJZ-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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': '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-1-en-7-yne?
The IUPAC name of oct-1-en-7-yne (CID 524956) is oct-1-en-7-yne.
What is the SMILES notation for oct-1-en-7-yne?
The canonical SMILES for oct-1-en-7-yne is C#CCCCCC=C.
What is the InChIKey of oct-1-en-7-yne?
The InChIKey is SNTQTQGMBSQRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h1,4H,2,5-8H2.
What are the key properties of oct-1-en-7-yne?
oct-1-en-7-yne has a molecular weight of 108.18 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-7-yne is sourced from PubChem (CID 524956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).