4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate

C14H17NO5 — CID 159477780

IUPAC4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCC(C)C)C(=O)N1
InChIInChI=1S/C14H17NO5/c1-9(2)8-19-12(16)6-7-13(17)20-11-5-4-10(3)15-14(11)18/h5-7,9H,3-4,8H2,1-2H3,(H,15,18)/b7-6+
InChIKeyJIZQQBFBSZDZEF-VOTSOKGWSA-N
MW279.29 g/mol
LogP1.20
Rot. Bonds5

About 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate

4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate (PubChem CID 159477780) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
PubChem CID159477780
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCC(C)C)C(=O)N1
InChIInChI=1S/C14H17NO5/c1-9(2)8-19-12(16)6-7-13(17)20-11-5-4-10(3)15-14(11)18/h5-7,9H,3-4,8H2,1-2H3,(H,15,18)/b7-6+
InChIKeyJIZQQBFBSZDZEF-VOTSOKGWSA-N
XLogP1.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate 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 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate (CID 159477780) is 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate is C=C1CC=C(OC(=O)/C=C/C(=O)OCC(C)C)C(=O)N1.
What is the InChIKey of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The InChIKey is JIZQQBFBSZDZEF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(2)8-19-12(16)6-7-13(17)20-11-5-4-10(3)15-14(11)18/h5-7,9H,3-4,8H2,1-2H3,(H,15,18)/b7-6+.
What are the key properties of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate?
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate has a molecular weight of 279.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 159477780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).