(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid

C12H14O3S — CID 103200150

IUPAC(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid
SMILESCC(C)(C)c1ccc(/C=C/C(=O)C(=O)O)s1
InChIInChI=1S/C12H14O3S/c1-12(2,3)10-7-5-8(16-10)4-6-9(13)11(14)15/h4-7H,1-3H3,(H,14,15)/b6-4+
InChIKeyIPZZGPWVBCRSHO-GQCTYLIASA-N
MW238.31 g/mol
LogP2.71
Rot. Bonds3

About (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid

(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid (PubChem CID 103200150) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid
PubChem CID103200150
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid
SMILESCC(C)(C)c1ccc(/C=C/C(=O)C(=O)O)s1
InChIInChI=1S/C12H14O3S/c1-12(2,3)10-7-5-8(16-10)4-6-9(13)11(14)15/h4-7H,1-3H3,(H,14,15)/b6-4+
InChIKeyIPZZGPWVBCRSHO-GQCTYLIASA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid (CID 103200150) is (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid is CC(C)(C)c1ccc(/C=C/C(=O)C(=O)O)s1.
What is the InChIKey of (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid?
The InChIKey is IPZZGPWVBCRSHO-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14O3S/c1-12(2,3)10-7-5-8(16-10)4-6-9(13)11(14)15/h4-7H,1-3H3,(H,14,15)/b6-4+.
What are the key properties of (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid?
(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 103200150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).