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

C15H22O2 — CID 178184227

IUPAC[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C/C=C1C(C)=CCCC1(C)C
InChIInChI=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?
InChIKeyGNXFMTBIUUZXCR-LIJBENOPSA-N
MW234.34 g/mol
LogP4.15
Rot. Bonds2

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

[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate (PubChem CID 178184227) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate
PubChem CID178184227
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C/C=C1C(C)=CCCC1(C)C
InChIInChI=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?
InChIKeyGNXFMTBIUUZXCR-LIJBENOPSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?
The IUPAC name of [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate (CID 178184227) is [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate is CC(=O)O/C(C)=C/C=C1C(C)=CCCC1(C)C.
What is the InChIKey of [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?
The InChIKey is GNXFMTBIUUZXCR-LIJBENOPSA-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)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate?
[(E)-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)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl] acetate is sourced from PubChem (CID 178184227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).