ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate

C14H17NO3 — CID 177480730

IUPACethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
SMILESCCOC(=O)/C(=C\c1cccnc1)CCC(C)=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)13(7-6-11(2)16)9-12-5-4-8-15-10-12/h4-5,8-10H,3,6-7H2,1-2H3/b13-9-
InChIKeyPDSFLDNCTYWCNI-LCYFTJDESA-N
MW247.29 g/mol
LogP2.40
Rot. Bonds6

About ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate

ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate (PubChem CID 177480730) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate.

Molecular Properties

Compound Nameethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
PubChem CID177480730
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
SMILESCCOC(=O)/C(=C\c1cccnc1)CCC(C)=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)13(7-6-11(2)16)9-12-5-4-8-15-10-12/h4-5,8-10H,3,6-7H2,1-2H3/b13-9-
InChIKeyPDSFLDNCTYWCNI-LCYFTJDESA-N
XLogP2.40
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2E)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 11172665
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
2-(pyridin-3-ylmethylidene)hexanal
CID 54164984
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
CID 102172344
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
ethyl (2E)-8-pyridin-3-yl-2-[(2,4,5-trimethoxy-3,6-dimethylphenyl)methylidene]octanoate
CID 10551738
(E)-1-pyridin-3-yloct-1-en-3-one
CID 70109374
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate?
The IUPAC name of ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate (CID 177480730) is ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate.
What is the SMILES notation for ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate?
The canonical SMILES for ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate is CCOC(=O)/C(=C\c1cccnc1)CCC(C)=O.
What is the InChIKey of ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate?
The InChIKey is PDSFLDNCTYWCNI-LCYFTJDESA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)13(7-6-11(2)16)9-12-5-4-8-15-10-12/h4-5,8-10H,3,6-7H2,1-2H3/b13-9-.
What are the key properties of ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate?
ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate has a molecular weight of 247.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate is sourced from PubChem (CID 177480730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).