1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane

C₁₃H₂₂ — CID 156650875

About 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane

1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane (PubChem CID 156650875) has the molecular formula C₁₃H₂₂ and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane.

Molecular Properties

• Compound Name: 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane
• PubChem CID: 156650875
• Molecular Formula: C₁₃H₂₂
• Molecular Weight: 178.32 g/mol
• Exact Mass: 178.17
• IUPAC Name: 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane
• SMILES: C=C(C)C1=CCC(C)C(C)=C1.CC
• InChI: InChI=1S/C11H16.C2H6/c1-8(2)11-6-5-9(3)10(4)7-11;1-2/h6-7,9H,1,5H2,2-4H3;1-2H3
• InChIKey: HMYFVNWMDIBMMJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.32
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane?

The IUPAC name of 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane (CID 156650875) is 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane.

What is the SMILES notation for 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane?

The canonical SMILES for 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane is C=C(C)C1=CCC(C)C(C)=C1.CC.

What is the InChIKey of 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane?

The InChIKey is HMYFVNWMDIBMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C2H6/c1-8(2)11-6-5-9(3)10(4)7-11;1-2/h6-7,9H,1,5H2,2-4H3;1-2H3.

What are the key properties of 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane?

1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane has a molecular weight of 178.32 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane is sourced from PubChem (CID 156650875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156650875 — identifiers, structure, computed properties (public domain)

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