1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one

C14H21NO2 — CID 141019370

IUPAC1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one
SMILESC=CC(=O)C1=C(C)C(=O)C(C)(C)N(C)C1(C)C
InChIInChI=1S/C14H21NO2/c1-8-10(16)11-9(2)12(17)14(5,6)15(7)13(11,3)4/h8H,1H2,2-7H3
InChIKeyXNFQUUDCIVFVNV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.13
Rot. Bonds2

About 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one

1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one (PubChem CID 141019370) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one.

Molecular Properties

Compound Name1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one
PubChem CID141019370
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one
SMILESC=CC(=O)C1=C(C)C(=O)C(C)(C)N(C)C1(C)C
InChIInChI=1S/C14H21NO2/c1-8-10(16)11-9(2)12(17)14(5,6)15(7)13(11,3)4/h8H,1H2,2-7H3
InChIKeyXNFQUUDCIVFVNV-UHFFFAOYSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one?
The IUPAC name of 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one (CID 141019370) is 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one.
What is the SMILES notation for 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one?
The canonical SMILES for 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one is C=CC(=O)C1=C(C)C(=O)C(C)(C)N(C)C1(C)C.
What is the InChIKey of 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one?
The InChIKey is XNFQUUDCIVFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-8-10(16)11-9(2)12(17)14(5,6)15(7)13(11,3)4/h8H,1H2,2-7H3.
What are the key properties of 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one?
1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one has a molecular weight of 235.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,4,6,6-hexamethyl-5-prop-2-enoylpyridin-3-one is sourced from PubChem (CID 141019370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).