4-dodecylthiophene-2-carboxylic acid

C17H28O2S — CID 70496185

IUPAC4-dodecylthiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCc1csc(C(=O)O)c1
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(17(18)19)20-14-15/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyCAKWESHJXCTXSW-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.91
Rot. Bonds12

About 4-dodecylthiophene-2-carboxylic acid

4-dodecylthiophene-2-carboxylic acid (PubChem CID 70496185) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 4-dodecylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-dodecylthiophene-2-carboxylic acid
PubChem CID70496185
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name4-dodecylthiophene-2-carboxylic acid
SMILESCCCCCCCCCCCCc1csc(C(=O)O)c1
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(17(18)19)20-14-15/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyCAKWESHJXCTXSW-UHFFFAOYSA-N
XLogP5.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
1,1-bis(4-hexylthiophen-2-yl)propan-2-one
CID 118412629
bis(4-propylthiophen-2-yl)methanone
CID 67902455
3,5-dihexylbenzoic acid
CID 141246135
sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
CID 23697394
4-[(4-propylphenoxy)methyl]thiophene-2-carboxylic acid
CID 19620562
4-docosylpyridine-2-carboxylic acid
CID 174759337
4-(pentylsulfamoyl)thiophene-2-carboxylic acid
CID 61072767
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848

Frequently Asked Questions

What is the IUPAC name of 4-dodecylthiophene-2-carboxylic acid?
The IUPAC name of 4-dodecylthiophene-2-carboxylic acid (CID 70496185) is 4-dodecylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-dodecylthiophene-2-carboxylic acid?
The canonical SMILES for 4-dodecylthiophene-2-carboxylic acid is CCCCCCCCCCCCc1csc(C(=O)O)c1.
What is the InChIKey of 4-dodecylthiophene-2-carboxylic acid?
The InChIKey is CAKWESHJXCTXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(17(18)19)20-14-15/h13-14H,2-12H2,1H3,(H,18,19).
What are the key properties of 4-dodecylthiophene-2-carboxylic acid?
4-dodecylthiophene-2-carboxylic acid has a molecular weight of 296.48 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylthiophene-2-carboxylic acid is sourced from PubChem (CID 70496185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).