2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid

C12H12O4S — CID 137398593

IUPAC2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid
SMILESC=C(/C=C(\CC)C(=O)O)c1sccc1C(=O)O
InChIInChI=1S/C12H12O4S/c1-3-8(11(13)14)6-7(2)10-9(12(15)16)4-5-17-10/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)/b8-6+
InChIKeyDRZJTTWAUPWUNG-SOFGYWHQSA-N
MW252.29 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid

2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid (PubChem CID 137398593) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid
PubChem CID137398593
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid
SMILESC=C(/C=C(\CC)C(=O)O)c1sccc1C(=O)O
InChIInChI=1S/C12H12O4S/c1-3-8(11(13)14)6-7(2)10-9(12(15)16)4-5-17-10/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)/b8-6+
InChIKeyDRZJTTWAUPWUNG-SOFGYWHQSA-N
XLogP2.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid (CID 137398593) is 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid is C=C(/C=C(\CC)C(=O)O)c1sccc1C(=O)O.
What is the InChIKey of 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid?
The InChIKey is DRZJTTWAUPWUNG-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12O4S/c1-3-8(11(13)14)6-7(2)10-9(12(15)16)4-5-17-10/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)/b8-6+.
What are the key properties of 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid?
2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 137398593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).