cyclooctatetraene

C8H8 — CID 637866

IUPACcyclooctatetraene
SMILESC1=C\C=C/C=C\C=C/1
InChIInChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-
InChIKeyKDUIUFJBNGTBMD-BONZMOEMSA-N
MW104.15 g/mol
LogP2.22
Rot. Bonds

About cyclooctatetraene

cyclooctatetraene (PubChem CID 637866) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is cyclooctatetraene.

Molecular Properties

Compound Namecyclooctatetraene
PubChem CID637866
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Namecyclooctatetraene
SMILESC1=C\C=C/C=C\C=C/1
InChIInChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-
InChIKeyKDUIUFJBNGTBMD-BONZMOEMSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cyclooctatetraene?
The IUPAC name of cyclooctatetraene (CID 637866) is cyclooctatetraene.
What is the SMILES notation for cyclooctatetraene?
The canonical SMILES for cyclooctatetraene is C1=C\C=C/C=C\C=C/1.
What is the InChIKey of cyclooctatetraene?
The InChIKey is KDUIUFJBNGTBMD-BONZMOEMSA-N. The full InChI is InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-.
What are the key properties of cyclooctatetraene?
cyclooctatetraene has a molecular weight of 104.15 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctatetraene is sourced from PubChem (CID 637866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).