[(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate

C₁₅H₂₂O₂ — CID 71772521

About [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate

[(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate (PubChem CID 71772521) has the molecular formula C₁₅H₂₂O₂ and a molecular weight of 234.34 g/mol. Its IUPAC name is [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate
• PubChem CID: 71772521
• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.34 g/mol
• Exact Mass: 234.16
• IUPAC Name: [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate
• SMILES: CC(=O)O/C(C)=C/C=C1/C(C)=CCCC1(C)C
• InChI: InChI=1S/C15H22O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9H,6,10H2,1-5H3/b12-8+,14-9-
• InChIKey: GNXFMTBIUUZXCR-DRIRWXSCSA-N
• XLogP: 4.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.34
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?

The IUPAC name of [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate (CID 71772521) is [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate.

What is the SMILES notation for [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?

The canonical SMILES for [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate is CC(=O)O/C(C)=C/C=C1/C(C)=CCCC1(C)C.

What is the InChIKey of [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?

The InChIKey is GNXFMTBIUUZXCR-DRIRWXSCSA-N. The full InChI is InChI=1S/C15H22O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9H,6,10H2,1-5H3/b12-8+,14-9-.

What are the key properties of [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?

[(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate has a molecular weight of 234.34 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate is sourced from PubChem (CID 71772521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71772521 — identifiers, structure, computed properties (public domain)

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