(E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid

C12H15NO2 — CID 154666892

IUPAC(E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ncccc1C(C)C
InChIInChI=1S/C12H15NO2/c1-4-9(12(14)15)11-10(8(2)3)6-5-7-13-11/h4-8H,1-3H3,(H,14,15)/b9-4+
InChIKeyWQCNITKCXMJYDC-RUDMXATFSA-N
MW205.26 g/mol
LogP2.69
Rot. Bonds3

About (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid

(E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid (PubChem CID 154666892) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid
PubChem CID154666892
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ncccc1C(C)C
InChIInChI=1S/C12H15NO2/c1-4-9(12(14)15)11-10(8(2)3)6-5-7-13-11/h4-8H,1-3H3,(H,14,15)/b9-4+
InChIKeyWQCNITKCXMJYDC-RUDMXATFSA-N
XLogP2.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.69
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)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid?
The IUPAC name of (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid (CID 154666892) is (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid?
The canonical SMILES for (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid is C/C=C(/C(=O)O)c1ncccc1C(C)C.
What is the InChIKey of (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid?
The InChIKey is WQCNITKCXMJYDC-RUDMXATFSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-9(12(14)15)11-10(8(2)3)6-5-7-13-11/h4-8H,1-3H3,(H,14,15)/b9-4+.
What are the key properties of (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid?
(E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-propan-2-yl-2-pyridinyl)but-2-enoic acid is sourced from PubChem (CID 154666892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).