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

C22H29NO4 — CID 53252801

IUPACethyl 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)OCC)cn1
InChIInChI=1S/C22H29NO4/c1-5-8-9-11-20(25)14-17(16(4)24)12-18-13-19(10-6-2)23-15-21(18)22(26)27-7-3/h6,10,12-13,15H,5,7-9,11,14H2,1-4H3/b10-6+,17-12+
InChIKeyVKRRVUCFOHUBRO-MKILNOHCSA-N
MW371.48 g/mol
LogP4.80
Rot. Bonds11

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

ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate (PubChem CID 53252801) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
PubChem CID53252801
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nameethyl 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)OCC)cn1
InChIInChI=1S/C22H29NO4/c1-5-8-9-11-20(25)14-17(16(4)24)12-18-13-19(10-6-2)23-15-21(18)22(26)27-7-3/h6,10,12-13,15H,5,7-9,11,14H2,1-4H3/b10-6+,17-12+
InChIKeyVKRRVUCFOHUBRO-MKILNOHCSA-N
XLogP4.80
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.80
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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Related Compounds

Ethyl Nicotinate
CID 69188
Dipropyl isocinchomeronate
CID 8693
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
trans-3,3,5-Trimethylcyclohexyl nicotinate
CID 10444661
Myristyl Nicotinate
CID 531641
Octyl nicotinate
CID 96462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate (CID 53252801) is ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 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)OCC)cn1.
What is the InChIKey of ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The InChIKey is VKRRVUCFOHUBRO-MKILNOHCSA-N. The full InChI is InChI=1S/C22H29NO4/c1-5-8-9-11-20(25)14-17(16(4)24)12-18-13-19(10-6-2)23-15-21(18)22(26)27-7-3/h6,10,12-13,15H,5,7-9,11,14H2,1-4H3/b10-6+,17-12+.
What are the key properties of ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 53252801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).