4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one

C26H43NO2 — CID 70470341

IUPAC4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one
SMILESCCCCCCCCCCCCCCC(C)(OCC)C(=O)C=Cc1ccncc1
InChIInChI=1S/C26H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-26(3,29-5-2)25(28)18-17-24-19-22-27-23-20-24/h17-20,22-23H,4-16,21H2,1-3H3
InChIKeySSLNGEGXOAEBJL-UHFFFAOYSA-N
MW401.64 g/mol
LogP7.55
Rot. Bonds18

About 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one

4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one (PubChem CID 70470341) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one.

Molecular Properties

Compound Name4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one
PubChem CID70470341
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one
SMILESCCCCCCCCCCCCCCC(C)(OCC)C(=O)C=Cc1ccncc1
InChIInChI=1S/C26H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-26(3,29-5-2)25(28)18-17-24-19-22-27-23-20-24/h17-20,22-23H,4-16,21H2,1-3H3
InChIKeySSLNGEGXOAEBJL-UHFFFAOYSA-N
XLogP7.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one 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)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
CID 6446395
2-ethoxy-2-methylnonanoic acid
CID 78969453
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one
CID 12064155
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
CID 71348914
(E)-N-ethyl-3-pyridin-4-ylprop-2-enamide
CID 131236538
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
2,2-dimethyl-N-(pyridin-4-ylmethyl)heptanamide
CID 135208415
4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
CID 102014240
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one?
The IUPAC name of 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one (CID 70470341) is 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one.
What is the SMILES notation for 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one?
The canonical SMILES for 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one is CCCCCCCCCCCCCCC(C)(OCC)C(=O)C=Cc1ccncc1.
What is the InChIKey of 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one?
The InChIKey is SSLNGEGXOAEBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-26(3,29-5-2)25(28)18-17-24-19-22-27-23-20-24/h17-20,22-23H,4-16,21H2,1-3H3.
What are the key properties of 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one?
4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one has a molecular weight of 401.64 g/mol, XLogP of 7.55, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one is sourced from PubChem (CID 70470341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).