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

C21H27NO4 — CID 53252802

IUPACmethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
SMILESC/C=C/c1cc(/C=C(\CC(=O)CCCCC)C(C)=O)c(C(=O)OC)cn1
InChIInChI=1S/C21H27NO4/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/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b9-6+,16-11+
InChIKeyRPAHYMJQVFKTRQ-KCJIIOMUSA-N
MW357.45 g/mol
LogP4.41
Rot. Bonds10

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

methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate (PubChem CID 53252802) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
PubChem CID53252802
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
SMILESC/C=C/c1cc(/C=C(\CC(=O)CCCCC)C(C)=O)c(C(=O)OC)cn1
InChIInChI=1S/C21H27NO4/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/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b9-6+,16-11+
InChIKeyRPAHYMJQVFKTRQ-KCJIIOMUSA-N
XLogP4.41
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.41
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'}

Analyze methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate (CID 53252802) is methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate is C/C=C/c1cc(/C=C(\CC(=O)CCCCC)C(C)=O)c(C(=O)OC)cn1.
What is the InChIKey of methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The InChIKey is RPAHYMJQVFKTRQ-KCJIIOMUSA-N. The full InChI is InChI=1S/C21H27NO4/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/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b9-6+,16-11+.
What are the key properties of methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.41, 10 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-[(E)-prop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 53252802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).