6-buta-1,3-dienylcyclohepta-1,4-diene

C11H14 — CID 561680

IUPAC6-buta-1,3-dienylcyclohepta-1,4-diene
SMILESC=CC=CC1C=CCC=CC1
InChIInChI=1S/C11H14/c1-2-3-8-11-9-6-4-5-7-10-11/h2-4,6-8,10-11H,1,5,9H2
InChIKeyWYMAFMIKLCTVAP-UHFFFAOYSA-N
MW146.23 g/mol
LogP3.25
Rot. Bonds2

About 6-buta-1,3-dienylcyclohepta-1,4-diene

6-buta-1,3-dienylcyclohepta-1,4-diene (PubChem CID 561680) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is 6-buta-1,3-dienylcyclohepta-1,4-diene.

Molecular Properties

Compound Name6-buta-1,3-dienylcyclohepta-1,4-diene
PubChem CID561680
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Name6-buta-1,3-dienylcyclohepta-1,4-diene
SMILESC=CC=CC1C=CCC=CC1
InChIInChI=1S/C11H14/c1-2-3-8-11-9-6-4-5-7-10-11/h2-4,6-8,10-11H,1,5,9H2
InChIKeyWYMAFMIKLCTVAP-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-buta-1,3-dienylcyclohepta-1,4-diene?
The IUPAC name of 6-buta-1,3-dienylcyclohepta-1,4-diene (CID 561680) is 6-buta-1,3-dienylcyclohepta-1,4-diene.
What is the SMILES notation for 6-buta-1,3-dienylcyclohepta-1,4-diene?
The canonical SMILES for 6-buta-1,3-dienylcyclohepta-1,4-diene is C=CC=CC1C=CCC=CC1.
What is the InChIKey of 6-buta-1,3-dienylcyclohepta-1,4-diene?
The InChIKey is WYMAFMIKLCTVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14/c1-2-3-8-11-9-6-4-5-7-10-11/h2-4,6-8,10-11H,1,5,9H2.
What are the key properties of 6-buta-1,3-dienylcyclohepta-1,4-diene?
6-buta-1,3-dienylcyclohepta-1,4-diene has a molecular weight of 146.23 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-buta-1,3-dienylcyclohepta-1,4-diene is sourced from PubChem (CID 561680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).