ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate

C21H28O2S — CID 15589957

IUPACethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C21H28O2S/c1-6-23-20(22)19-12-10-17(24-19)14-15(2)9-11-18-16(3)8-7-13-21(18,4)5/h9-12,14H,6-8,13H2,1-5H3/b11-9+,15-14+
InChIKeyPXVBTZKLLWIINF-KYUUQUQASA-N
MW344.52 g/mol
LogP6.41
Rot. Bonds5

About ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate

ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate (PubChem CID 15589957) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate
PubChem CID15589957
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Nameethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C21H28O2S/c1-6-23-20(22)19-12-10-17(24-19)14-15(2)9-11-18-16(3)8-7-13-21(18,4)5/h9-12,14H,6-8,13H2,1-5H3/b11-9+,15-14+
InChIKeyPXVBTZKLLWIINF-KYUUQUQASA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3549325
Methyl 5-(tert-butyl)-3-[(phenylthio)methyl]thiophene-2-carboxylate
CID 2739078
Ethyl Benzo(b)thiophene-2-carboxylate
CID 10889055
ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate
CID 14700052
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
Methyl 4-(3-thienyl)benzoate
CID 4130332
5-[2-(5-Methoxycarbonyl-2-thiophenyl)butan-2-yl]-2-thiophenecarboxylic acid methyl ester
CID 787920
5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid
CID 15589958
Ethyl 3-thiophen-3-ylbenzoate
CID 162662238
2-Thienylmethyl benzoate
CID 3020751
Methyl 5-phenylthiophene-2-carboxylate
CID 2741515
2-Thiophenecarboxylic acid, dodecyl ester
CID 573797

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate (CID 15589957) is ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)s1.
What is the InChIKey of ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate?
The InChIKey is PXVBTZKLLWIINF-KYUUQUQASA-N. The full InChI is InChI=1S/C21H28O2S/c1-6-23-20(22)19-12-10-17(24-19)14-15(2)9-11-18-16(3)8-7-13-21(18,4)5/h9-12,14H,6-8,13H2,1-5H3/b11-9+,15-14+.
What are the key properties of ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate?
ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate has a molecular weight of 344.52 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate is sourced from PubChem (CID 15589957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).