methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate

C14H19NO3 — CID 135024306

IUPACmethyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate
SMILESCOC(=O)/C(=C/C(C)(C)C)Cn1ccccc1=O
InChIInChI=1S/C14H19NO3/c1-14(2,3)9-11(13(17)18-4)10-15-8-6-5-7-12(15)16/h5-9H,10H2,1-4H3/b11-9+
InChIKeyIIUBUDKOLNFFFF-PKNBQFBNSA-N
MW249.31 g/mol
LogP1.99
Rot. Bonds3

About methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate

methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate (PubChem CID 135024306) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate
PubChem CID135024306
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate
SMILESCOC(=O)/C(=C/C(C)(C)C)Cn1ccccc1=O
InChIInChI=1S/C14H19NO3/c1-14(2,3)9-11(13(17)18-4)10-15-8-6-5-7-12(15)16/h5-9H,10H2,1-4H3/b11-9+
InChIKeyIIUBUDKOLNFFFF-PKNBQFBNSA-N
XLogP1.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate?
The IUPAC name of methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate (CID 135024306) is methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate?
The canonical SMILES for methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate is COC(=O)/C(=C/C(C)(C)C)Cn1ccccc1=O.
What is the InChIKey of methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate?
The InChIKey is IIUBUDKOLNFFFF-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)9-11(13(17)18-4)10-15-8-6-5-7-12(15)16/h5-9H,10H2,1-4H3/b11-9+.
What are the key properties of methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate?
methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate is sourced from PubChem (CID 135024306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).