methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate

C25H37NO4 — CID 171347456

IUPACmethyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate
SMILESCCCCCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O
InChIInChI=1S/C25H37NO4/c1-5-7-8-9-10-11-12-14-23(28)17-20(19(3)27)15-21-16-22(13-6-2)26-18-24(21)25(29)30-4/h15-16,18H,5-14,17H2,1-4H3/b20-15+
InChIKeySLLJMDBREKHLTJ-HMMYKYKNSA-N
MW415.57 g/mol
LogP5.89
Rot. Bonds15

About methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate

methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate (PubChem CID 171347456) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate
PubChem CID171347456
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Namemethyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate
SMILESCCCCCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O
InChIInChI=1S/C25H37NO4/c1-5-7-8-9-10-11-12-14-23(28)17-20(19(3)27)15-21-16-22(13-6-2)26-18-24(21)25(29)30-4/h15-16,18H,5-14,17H2,1-4H3/b20-15+
InChIKeySLLJMDBREKHLTJ-HMMYKYKNSA-N
XLogP5.89
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate?
The IUPAC name of methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate (CID 171347456) is methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate is CCCCCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O.
What is the InChIKey of methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate?
The InChIKey is SLLJMDBREKHLTJ-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H37NO4/c1-5-7-8-9-10-11-12-14-23(28)17-20(19(3)27)15-21-16-22(13-6-2)26-18-24(21)25(29)30-4/h15-16,18H,5-14,17H2,1-4H3/b20-15+.
What are the key properties of methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate?
methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-acetyl-4-oxotridec-1-enyl]-6-propylpyridine-3-carboxylate is sourced from PubChem (CID 171347456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).