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

C20H24O2S — CID 88523105

IUPAC3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid
SMILESCCc1cc(C#C/C=C/C2=C(C)CCCC2(C)C)sc1C(=O)O
InChIInChI=1S/C20H24O2S/c1-5-15-13-16(23-18(15)19(21)22)10-6-7-11-17-14(2)9-8-12-20(17,3)4/h7,11,13H,5,8-9,12H2,1-4H3,(H,21,22)/b11-7+
InChIKeyXFNORBOBSBJDIV-YRNVUSSQSA-N
MW328.48 g/mol
LogP5.44
Rot. Bonds3

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

3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid (PubChem CID 88523105) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid
PubChem CID88523105
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid
SMILESCCc1cc(C#C/C=C/C2=C(C)CCCC2(C)C)sc1C(=O)O
InChIInChI=1S/C20H24O2S/c1-5-15-13-16(23-18(15)19(21)22)10-6-7-11-17-14(2)9-8-12-20(17,3)4/h7,11,13H,5,8-9,12H2,1-4H3,(H,21,22)/b11-7+
InChIKeyXFNORBOBSBJDIV-YRNVUSSQSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate
CID 72742933
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
CID 101179373
ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate
CID 54140589
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate
CID 88604607
1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol
CID 54114112
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 88703841
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095
4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489919
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid (CID 88523105) is 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid is CCc1cc(C#C/C=C/C2=C(C)CCCC2(C)C)sc1C(=O)O.
What is the InChIKey of 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid?
The InChIKey is XFNORBOBSBJDIV-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H24O2S/c1-5-15-13-16(23-18(15)19(21)22)10-6-7-11-17-14(2)9-8-12-20(17,3)4/h7,11,13H,5,8-9,12H2,1-4H3,(H,21,22)/b11-7+.
What are the key properties of 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid?
3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid has a molecular weight of 328.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 88523105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).