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

C23H31NO4 — CID 53252803

IUPACmethyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
SMILESC/C=C/c1cc(/C=C(\CC(=O)CCCCCCC)C(C)=O)c(C(=O)OC)cn1
InChIInChI=1S/C23H31NO4/c1-5-7-8-9-10-12-21(26)15-18(17(3)25)13-19-14-20(11-6-2)24-16-22(19)23(27)28-4/h6,11,13-14,16H,5,7-10,12,15H2,1-4H3/b11-6+,18-13+
InChIKeySTZHZPXESUIVNZ-JQQRNLMQSA-N
MW385.50 g/mol
LogP5.19
Rot. Bonds12

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

methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate (PubChem CID 53252803) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
PubChem CID53252803
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namemethyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
SMILESC/C=C/c1cc(/C=C(\CC(=O)CCCCCCC)C(C)=O)c(C(=O)OC)cn1
InChIInChI=1S/C23H31NO4/c1-5-7-8-9-10-12-21(26)15-18(17(3)25)13-19-14-20(11-6-2)24-16-22(19)23(27)28-4/h6,11,13-14,16H,5,7-10,12,15H2,1-4H3/b11-6+,18-13+
InChIKeySTZHZPXESUIVNZ-JQQRNLMQSA-N
XLogP5.19
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.19
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-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
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CID 71407122
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CID 59683755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate (CID 53252803) is methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate is C/C=C/c1cc(/C=C(\CC(=O)CCCCCCC)C(C)=O)c(C(=O)OC)cn1.
What is the InChIKey of methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
The InChIKey is STZHZPXESUIVNZ-JQQRNLMQSA-N. The full InChI is InChI=1S/C23H31NO4/c1-5-7-8-9-10-12-21(26)15-18(17(3)25)13-19-14-20(11-6-2)24-16-22(19)23(27)28-4/h6,11,13-14,16H,5,7-10,12,15H2,1-4H3/b11-6+,18-13+.
What are the key properties of methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate?
methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 5.19, 12 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-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 53252803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).