(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid

C18H20O2S — CID 82543806

IUPAC(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C18H20O2S/c1-12(11-17(19)20)15-9-10-16(21-15)13-5-7-14(8-6-13)18(2,3)4/h5-11H,1-4H3,(H,19,20)/b12-11+
InChIKeyFIODAFHFKQECMO-VAWYXSNFSA-N
MW300.42 g/mol
LogP5.20
Rot. Bonds3

About (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid

(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid (PubChem CID 82543806) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid
PubChem CID82543806
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C18H20O2S/c1-12(11-17(19)20)15-9-10-16(21-15)13-5-7-14(8-6-13)18(2,3)4/h5-11H,1-4H3,(H,19,20)/b12-11+
InChIKeyFIODAFHFKQECMO-VAWYXSNFSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid (CID 82543806) is (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(-c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid?
The InChIKey is FIODAFHFKQECMO-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H20O2S/c1-12(11-17(19)20)15-9-10-16(21-15)13-5-7-14(8-6-13)18(2,3)4/h5-11H,1-4H3,(H,19,20)/b12-11+.
What are the key properties of (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid?
(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid has a molecular weight of 300.42 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 82543806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).