3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid

C14H17NO5 — CID 79169712

IUPAC3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCOC(=O)CCCOc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C14H17NO5/c1-10-5-7-12(11(15-10)6-8-13(16)17)20-9-3-4-14(18)19-2/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeySLDPGXHNHOWZCP-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.82
Rot. Bonds7

About 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid

3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid (PubChem CID 79169712) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
PubChem CID79169712
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCOC(=O)CCCOc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C14H17NO5/c1-10-5-7-12(11(15-10)6-8-13(16)17)20-9-3-4-14(18)19-2/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeySLDPGXHNHOWZCP-UHFFFAOYSA-N
XLogP1.82
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid 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

(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 80693658
3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
CID 79169473
(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
CID 115514451
3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169476
3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79169478
3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 79621088
(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 114528483
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 82929379
3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 79169558
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid (CID 79169712) is 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid is COC(=O)CCCOc1ccc(C)nc1C=CC(=O)O.
What is the InChIKey of 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The InChIKey is SLDPGXHNHOWZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10-5-7-12(11(15-10)6-8-13(16)17)20-9-3-4-14(18)19-2/h5-8H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79169712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).