(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid

C11H17NO2 — CID 131426699

IUPAC(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid
SMILESCC1=CCN(C/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C11H17NO2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14/h3,5H,4,6-8H2,1-2H3,(H,13,14)/b10-5+
InChIKeyXJVDBCYETFUYHW-BJMVGYQFSA-N
MW195.26 g/mol
LogP1.67
Rot. Bonds3

About (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid

(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid (PubChem CID 131426699) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid
PubChem CID131426699
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid
SMILESCC1=CCN(C/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C11H17NO2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14/h3,5H,4,6-8H2,1-2H3,(H,13,14)/b10-5+
InChIKeyXJVDBCYETFUYHW-BJMVGYQFSA-N
XLogP1.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid (CID 131426699) is (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid is CC1=CCN(C/C=C(\C)C(=O)O)CC1.
What is the InChIKey of (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid?
The InChIKey is XJVDBCYETFUYHW-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14/h3,5H,4,6-8H2,1-2H3,(H,13,14)/b10-5+.
What are the key properties of (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid?
(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid has a molecular weight of 195.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid is sourced from PubChem (CID 131426699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).