but-3-ynylcyclooctatetraene

C12H12 — CID 91525472

IUPACbut-3-ynylcyclooctatetraene
SMILESC#CCCC1=CC=CC=CC=C1
InChIInChI=1S/C12H12/c1-2-3-9-12-10-7-5-4-6-8-11-12/h1,4-8,10-11H,3,9H2
InChIKeyJCULSKCMGDEHDT-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.01
Rot. Bonds2

About but-3-ynylcyclooctatetraene

but-3-ynylcyclooctatetraene (PubChem CID 91525472) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is but-3-ynylcyclooctatetraene.

Molecular Properties

Compound Namebut-3-ynylcyclooctatetraene
PubChem CID91525472
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Namebut-3-ynylcyclooctatetraene
SMILESC#CCCC1=CC=CC=CC=C1
InChIInChI=1S/C12H12/c1-2-3-9-12-10-7-5-4-6-8-11-12/h1,4-8,10-11H,3,9H2
InChIKeyJCULSKCMGDEHDT-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 53.01
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 but-3-ynylcyclooctatetraene?
The IUPAC name of but-3-ynylcyclooctatetraene (CID 91525472) is but-3-ynylcyclooctatetraene.
What is the SMILES notation for but-3-ynylcyclooctatetraene?
The canonical SMILES for but-3-ynylcyclooctatetraene is C#CCCC1=CC=CC=CC=C1.
What is the InChIKey of but-3-ynylcyclooctatetraene?
The InChIKey is JCULSKCMGDEHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-2-3-9-12-10-7-5-4-6-8-11-12/h1,4-8,10-11H,3,9H2.
What are the key properties of but-3-ynylcyclooctatetraene?
but-3-ynylcyclooctatetraene has a molecular weight of 156.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynylcyclooctatetraene is sourced from PubChem (CID 91525472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).