methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate

C17H27NO3 — CID 101422139

IUPACmethyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate
SMILESCCCC/C(C(=O)OC)=C1/C(=O)N(CCCC)CC=C1C
InChIInChI=1S/C17H27NO3/c1-5-7-9-14(17(20)21-4)15-13(3)10-12-18(16(15)19)11-8-6-2/h10H,5-9,11-12H2,1-4H3/b15-14-
InChIKeyOWDFVBZOXYNHSY-PFONDFGASA-N
MW293.41 g/mol
LogP3.23
Rot. Bonds7

About methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate

methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate (PubChem CID 101422139) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate
PubChem CID101422139
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate
SMILESCCCC/C(C(=O)OC)=C1/C(=O)N(CCCC)CC=C1C
InChIInChI=1S/C17H27NO3/c1-5-7-9-14(17(20)21-4)15-13(3)10-12-18(16(15)19)11-8-6-2/h10H,5-9,11-12H2,1-4H3/b15-14-
InChIKeyOWDFVBZOXYNHSY-PFONDFGASA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate 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 methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate?
The IUPAC name of methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate (CID 101422139) is methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate.
What is the SMILES notation for methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate?
The canonical SMILES for methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate is CCCC/C(C(=O)OC)=C1/C(=O)N(CCCC)CC=C1C.
What is the InChIKey of methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate?
The InChIKey is OWDFVBZOXYNHSY-PFONDFGASA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-7-9-14(17(20)21-4)15-13(3)10-12-18(16(15)19)11-8-6-2/h10H,5-9,11-12H2,1-4H3/b15-14-.
What are the key properties of methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate?
methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate has a molecular weight of 293.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-butyl-4-methyl-6-oxo-2H-pyridin-5-ylidene)hexanoate is sourced from PubChem (CID 101422139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).