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

C19H24O2S — CID 15589958

IUPAC5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid
SMILESCC1=C(/C=C/C(C)=C/c2ccc(C(=O)O)s2)C(C)(C)CCC1
InChIInChI=1S/C19H24O2S/c1-13(12-15-8-10-17(22-15)18(20)21)7-9-16-14(2)6-5-11-19(16,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,20,21)/b9-7+,13-12+
InChIKeyIGCPWOCIJLIEGY-JCSVKFCRSA-N
MW316.47 g/mol
LogP5.93
Rot. Bonds4

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

5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid (PubChem CID 15589958) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid
PubChem CID15589958
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid
SMILESCC1=C(/C=C/C(C)=C/c2ccc(C(=O)O)s2)C(C)(C)CCC1
InChIInChI=1S/C19H24O2S/c1-13(12-15-8-10-17(22-15)18(20)21)7-9-16-14(2)6-5-11-19(16,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,20,21)/b9-7+,13-12+
InChIKeyIGCPWOCIJLIEGY-JCSVKFCRSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid (CID 15589958) is 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid is CC1=C(/C=C/C(C)=C/c2ccc(C(=O)O)s2)C(C)(C)CCC1.
What is the InChIKey of 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid?
The InChIKey is IGCPWOCIJLIEGY-JCSVKFCRSA-N. The full InChI is InChI=1S/C19H24O2S/c1-13(12-15-8-10-17(22-15)18(20)21)7-9-16-14(2)6-5-11-19(16,3)4/h7-10,12H,5-6,11H2,1-4H3,(H,20,21)/b9-7+,13-12+.
What are the key properties of 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid?
5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid has a molecular weight of 316.47 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 15589958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).