ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate

C20H24O2S — CID 14700052

IUPACethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C20H24O2S/c1-5-22-19(21)18-13-12-16(23-18)10-6-7-11-17-15(2)9-8-14-20(17,3)4/h7,11-13H,5,8-9,14H2,1-4H3/b11-7+
InChIKeyQTHWPVBXKIJDFW-YRNVUSSQSA-N
MW328.48 g/mol
LogP5.36
Rot. Bonds3

About ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate

ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate (PubChem CID 14700052) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate
PubChem CID14700052
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Nameethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C20H24O2S/c1-5-22-19(21)18-13-12-16(23-18)10-6-7-11-17-15(2)9-8-14-20(17,3)4/h7,11-13H,5,8-9,14H2,1-4H3/b11-7+
InChIKeyQTHWPVBXKIJDFW-YRNVUSSQSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate (CID 14700052) is ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)s1.
What is the InChIKey of ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate?
The InChIKey is QTHWPVBXKIJDFW-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H24O2S/c1-5-22-19(21)18-13-12-16(23-18)10-6-7-11-17-15(2)9-8-14-20(17,3)4/h7,11-13H,5,8-9,14H2,1-4H3/b11-7+.
What are the key properties of ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate?
ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate has a molecular weight of 328.48 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate is sourced from PubChem (CID 14700052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).