ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate

C16H21NO4 — CID 5388763

IUPACethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/C(C)=C/C(=O)OC)n(C)c1C
InChIInChI=1S/C16H21NO4/c1-6-21-16(19)14-10-13(17(4)12(14)3)8-7-11(2)9-15(18)20-5/h7-10H,6H2,1-5H3/b8-7+,11-9+
InChIKeyKKXKUNPOYVZWKX-MFDVASPDSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds5

About ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate

ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate (PubChem CID 5388763) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate
PubChem CID5388763
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/C(C)=C/C(=O)OC)n(C)c1C
InChIInChI=1S/C16H21NO4/c1-6-21-16(19)14-10-13(17(4)12(14)3)8-7-11(2)9-15(18)20-5/h7-10H,6H2,1-5H3/b8-7+,11-9+
InChIKeyKKXKUNPOYVZWKX-MFDVASPDSA-N
XLogP2.64
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate (CID 5388763) is ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(/C=C/C(C)=C/C(=O)OC)n(C)c1C.
What is the InChIKey of ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is KKXKUNPOYVZWKX-MFDVASPDSA-N. The full InChI is InChI=1S/C16H21NO4/c1-6-21-16(19)14-10-13(17(4)12(14)3)8-7-11(2)9-15(18)20-5/h7-10H,6H2,1-5H3/b8-7+,11-9+.
What are the key properties of ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate?
ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1E,3E)-5-methoxy-3-methyl-5-oxopenta-1,3-dienyl]-1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 5388763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).