ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate

C22H26O2 — CID 10245591

IUPACethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C22H26O2/c1-5-24-21(23)19-14-12-18(13-15-19)10-6-7-11-20-17(2)9-8-16-22(20,3)4/h7,11-15H,5,8-9,16H2,1-4H3/b11-7+
InChIKeyVIYNOKJCJMEDKW-YRNVUSSQSA-N
MW322.45 g/mol
LogP5.30
Rot. Bonds3

About ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate

ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate (PubChem CID 10245591) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
PubChem CID10245591
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Nameethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C22H26O2/c1-5-24-21(23)19-14-12-18(13-15-19)10-6-7-11-20-17(2)9-8-16-22(20,3)4/h7,11-15H,5,8-9,16H2,1-4H3/b11-7+
InChIKeyVIYNOKJCJMEDKW-YRNVUSSQSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The IUPAC name of ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate (CID 10245591) is ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate is CCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The InChIKey is VIYNOKJCJMEDKW-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H26O2/c1-5-24-21(23)19-14-12-18(13-15-19)10-6-7-11-20-17(2)9-8-16-22(20,3)4/h7,11-15H,5,8-9,16H2,1-4H3/b11-7+.
What are the key properties of ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate has a molecular weight of 322.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 10245591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).