ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate

C17H23NO3 — CID 69185965

IUPACethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate
SMILESCCOC(=O)C(=Cc1cncc(C)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-6-21-16(20)14(15(19)9-17(3,4)5)8-13-7-12(2)10-18-11-13/h7-8,10-11H,6,9H2,1-5H3
InChIKeyHPVGMODNUHXMJI-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.34
Rot. Bonds5

About ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate

ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate (PubChem CID 69185965) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate
PubChem CID69185965
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate
SMILESCCOC(=O)C(=Cc1cncc(C)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-6-21-16(20)14(15(19)9-17(3,4)5)8-13-7-12(2)10-18-11-13/h7-8,10-11H,6,9H2,1-5H3
InChIKeyHPVGMODNUHXMJI-UHFFFAOYSA-N
XLogP3.34
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate with MolForge

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Related Compounds

ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
CID 69182054
tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
CID 91461746
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate
CID 141484861
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
ethyl (Z)-2-fluoro-3-(6-methylpyrazin-2-yl)prop-2-enoate
CID 170619052
ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate
CID 23143526

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate?
The IUPAC name of ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate (CID 69185965) is ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate?
The canonical SMILES for ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate is CCOC(=O)C(=Cc1cncc(C)c1)C(=O)CC(C)(C)C.
What is the InChIKey of ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate?
The InChIKey is HPVGMODNUHXMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-6-21-16(20)14(15(19)9-17(3,4)5)8-13-7-12(2)10-18-11-13/h7-8,10-11H,6,9H2,1-5H3.
What are the key properties of ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate?
ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate has a molecular weight of 289.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxohexanoate is sourced from PubChem (CID 69185965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).