butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate

C14H19NO3 — CID 135059555

IUPACbutyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(C)ccn(C)c1=O
InChIInChI=1S/C14H19NO3/c1-4-5-10-18-13(16)7-6-12-11(2)8-9-15(3)14(12)17/h6-9H,4-5,10H2,1-3H3/b7-6+
InChIKeyZXDJLAADGQACAC-VOTSOKGWSA-N
MW249.31 g/mol
LogP2.05
Rot. Bonds5

About butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate

butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate (PubChem CID 135059555) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate
PubChem CID135059555
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebutyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(C)ccn(C)c1=O
InChIInChI=1S/C14H19NO3/c1-4-5-10-18-13(16)7-6-12-11(2)8-9-15(3)14(12)17/h6-9H,4-5,10H2,1-3H3/b7-6+
InChIKeyZXDJLAADGQACAC-VOTSOKGWSA-N
XLogP2.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate (CID 135059555) is butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate is CCCCOC(=O)/C=C/c1c(C)ccn(C)c1=O.
What is the InChIKey of butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
The InChIKey is ZXDJLAADGQACAC-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-10-18-13(16)7-6-12-11(2)8-9-15(3)14(12)17/h6-9H,4-5,10H2,1-3H3/b7-6+.
What are the key properties of butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 135059555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).