3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene

C72H116 — CID 161287849

About 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene

3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene (PubChem CID 161287849) has the molecular formula C72H116 and a molecular weight of 981.72 g/mol. Its IUPAC name is 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene.

Molecular Properties

• Compound Name: 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene
• PubChem CID: 161287849
• Molecular Formula: C72H116
• Molecular Weight: 981.72 g/mol
• Exact Mass: 980.91
• IUPAC Name: 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene
• SMILES: CC1(C)C=CC=CC=C1.CC1(C)C=CC=CCC1.CC1(C)C=CCC=CC1.CC1(C)C=CCCC=C1.CC1(C)C=CCCCC1.CC1(C)CC=CC=CC1.CC1(C)CC=CCCC1.CC1(C)CCC=CCC1
• InChI: InChI=1S/3C9H16.4C9H14.C9H12/c8*1-9(2)7-5-3-4-6-8-9/h5,7H,3-4,6,8H2,1-2H3;3,5H,4,6-8H2,1-2H3;3-4H,5-8H2,1-2H3;5-8H,3-4H2,1-2H3;3,5-6,8H,4,7H2,1-2H3;3-5,7H,6,8H2,1-2H3;3-6H,7-8H2,1-2H3;3-8H,1-2H3
• InChIKey: VFYMQFCQUWXAFG-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 0.00 Ų
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.72
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene?

The IUPAC name of 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene (CID 161287849) is 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene.

What is the SMILES notation for 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene?

The canonical SMILES for 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene is CC1(C)C=CC=CC=C1.CC1(C)C=CC=CCC1.CC1(C)C=CCC=CC1.CC1(C)C=CCCC=C1.CC1(C)C=CCCCC1.CC1(C)CC=CC=CC1.CC1(C)CC=CCCC1.CC1(C)CCC=CCC1.

What is the InChIKey of 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene?

The InChIKey is VFYMQFCQUWXAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H16.4C9H14.C9H12/c8*1-9(2)7-5-3-4-6-8-9/h5,7H,3-4,6,8H2,1-2H3;3,5H,4,6-8H2,1-2H3;3-4H,5-8H2,1-2H3;5-8H,3-4H2,1-2H3;3,5-6,8H,4,7H2,1-2H3;3-5,7H,6,8H2,1-2H3;3-6H,7-8H2,1-2H3;3-8H,1-2H3.

What are the key properties of 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene?

3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene has a molecular weight of 981.72 g/mol, XLogP of 23.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylcyclohepta-1,4-diene;5,5-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,3-diene;6,6-dimethylcyclohepta-1,4-diene;7,7-dimethylcyclohepta-1,3,5-triene;3,3-dimethylcycloheptene;4,4-dimethylcycloheptene;5,5-dimethylcycloheptene is sourced from PubChem (CID 161287849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).