ethynylcyclooctatetraene

C10H8 — CID 71435249

IUPACethynylcyclooctatetraene
SMILESC#CC1=CC=CC=CC=C1
InChIInChI=1S/C10H8/c1-2-10-8-6-4-3-5-7-9-10/h1,3-9H
InChIKeyDFRYPTOGPIDLMV-UHFFFAOYSA-N
MW128.17 g/mol
LogP2.23
Rot. Bonds

About ethynylcyclooctatetraene

ethynylcyclooctatetraene (PubChem CID 71435249) has the molecular formula C10H8 and a molecular weight of 128.17 g/mol. Its IUPAC name is ethynylcyclooctatetraene.

Molecular Properties

Compound Nameethynylcyclooctatetraene
PubChem CID71435249
Molecular FormulaC10H8
Molecular Weight128.17 g/mol
Exact Mass128.06
IUPAC Nameethynylcyclooctatetraene
SMILESC#CC1=CC=CC=CC=C1
InChIInChI=1S/C10H8/c1-2-10-8-6-4-3-5-7-9-10/h1,3-9H
InChIKeyDFRYPTOGPIDLMV-UHFFFAOYSA-N
XLogP2.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 52.23
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 ethynylcyclooctatetraene?
The IUPAC name of ethynylcyclooctatetraene (CID 71435249) is ethynylcyclooctatetraene.
What is the SMILES notation for ethynylcyclooctatetraene?
The canonical SMILES for ethynylcyclooctatetraene is C#CC1=CC=CC=CC=C1.
What is the InChIKey of ethynylcyclooctatetraene?
The InChIKey is DFRYPTOGPIDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8/c1-2-10-8-6-4-3-5-7-9-10/h1,3-9H.
What are the key properties of ethynylcyclooctatetraene?
ethynylcyclooctatetraene has a molecular weight of 128.17 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylcyclooctatetraene is sourced from PubChem (CID 71435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).