oct-1-yne

C8H14 — CID 12370

IUPACoct-1-yne
SMILESC#CCCCCCC
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
InChIKeyUMIPWJGWASORKV-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.59
Rot. Bonds4

About oct-1-yne

oct-1-yne (PubChem CID 12370) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is oct-1-yne.

Molecular Properties

Compound Nameoct-1-yne
PubChem CID12370
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Nameoct-1-yne
SMILESC#CCCCCCC
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
InChIKeyUMIPWJGWASORKV-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Decyne
CID 12997
1-Nonyne
CID 18937
1-Undecyne
CID 75249
1,7-Octadiyne
CID 70099
1-Hexadecyne
CID 12396
1-Dodecyne
CID 69821
2-Octyne
CID 17769
5-Dodecyne
CID 140583
1-Heptyne
CID 12350
1,8-Nonadiyne
CID 16969
1-Tetradecyne
CID 69823
1-Pentadecyne
CID 69825

Frequently Asked Questions

What is the IUPAC name of oct-1-yne?
The IUPAC name of oct-1-yne (CID 12370) is oct-1-yne.
What is the SMILES notation for oct-1-yne?
The canonical SMILES for oct-1-yne is C#CCCCCCC.
What is the InChIKey of oct-1-yne?
The InChIKey is UMIPWJGWASORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3.
What are the key properties of oct-1-yne?
oct-1-yne has a molecular weight of 110.20 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-yne is sourced from PubChem (CID 12370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).