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

C21H29NO4 — CID 53252804

IUPACmethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate
SMILESCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O
InChIInChI=1S/C21H29NO4/c1-5-7-8-10-19(24)13-16(15(3)23)11-17-12-18(9-6-2)22-14-20(17)21(25)26-4/h11-12,14H,5-10,13H2,1-4H3/b16-11+
InChIKeyKVMBIFZQFLOAFI-LFIBNONCSA-N
MW359.47 g/mol
LogP4.33
Rot. Bonds11

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

methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate (PubChem CID 53252804) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate
PubChem CID53252804
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate
SMILESCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O
InChIInChI=1S/C21H29NO4/c1-5-7-8-10-19(24)13-16(15(3)23)11-17-12-18(9-6-2)22-14-20(17)21(25)26-4/h11-12,14H,5-10,13H2,1-4H3/b16-11+
InChIKeyKVMBIFZQFLOAFI-LFIBNONCSA-N
XLogP4.33
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.33
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-oxonon-1-enyl]-6-propylpyridine-3-carboxylate?
The IUPAC name of methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate (CID 53252804) is methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate is CCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O.
What is the InChIKey of methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate?
The InChIKey is KVMBIFZQFLOAFI-LFIBNONCSA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-7-8-10-19(24)13-16(15(3)23)11-17-12-18(9-6-2)22-14-20(17)21(25)26-4/h11-12,14H,5-10,13H2,1-4H3/b16-11+.
What are the key properties of methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate?
methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-propylpyridine-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.33, 11 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-oxonon-1-enyl]-6-propylpyridine-3-carboxylate is sourced from PubChem (CID 53252804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).