cyclohexa-1,4-diene

C6H8 — CID 12343

IUPACcyclohexa-1,4-diene
SMILESC1=CCC=CC1
InChIInChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
InChIKeyUVJHQYIOXKWHFD-UHFFFAOYSA-N
MW80.13 g/mol
LogP1.89
Rot. Bonds

About cyclohexa-1,4-diene

cyclohexa-1,4-diene (PubChem CID 12343) has the molecular formula C6H8 and a molecular weight of 80.13 g/mol. Its IUPAC name is cyclohexa-1,4-diene.

Molecular Properties

Compound Namecyclohexa-1,4-diene
PubChem CID12343
Molecular FormulaC6H8
Molecular Weight80.13 g/mol
Exact Mass80.06
IUPAC Namecyclohexa-1,4-diene
SMILESC1=CCC=CC1
InChIInChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
InChIKeyUVJHQYIOXKWHFD-UHFFFAOYSA-N
XLogP1.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.13
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,4-diene?
The IUPAC name of cyclohexa-1,4-diene (CID 12343) is cyclohexa-1,4-diene.
What is the SMILES notation for cyclohexa-1,4-diene?
The canonical SMILES for cyclohexa-1,4-diene is C1=CCC=CC1.
What is the InChIKey of cyclohexa-1,4-diene?
The InChIKey is UVJHQYIOXKWHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2.
What are the key properties of cyclohexa-1,4-diene?
cyclohexa-1,4-diene has a molecular weight of 80.13 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,4-diene is sourced from PubChem (CID 12343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).