ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate

C20H23NO4 — CID 157436884

IUPACethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESC=CCn1cc(C#CC(C)(C)O)c2c(c1=O)CC(C)=C2C(=O)OCC
InChIInChI=1S/C20H23NO4/c1-6-10-21-12-14(8-9-20(4,5)24)17-15(18(21)22)11-13(3)16(17)19(23)25-7-2/h6,12,24H,1,7,10-11H2,2-5H3
InChIKeyDJXPUYBYXFFWJJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.05
Rot. Bonds4

About ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate

ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 157436884) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID157436884
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESC=CCn1cc(C#CC(C)(C)O)c2c(c1=O)CC(C)=C2C(=O)OCC
InChIInChI=1S/C20H23NO4/c1-6-10-21-12-14(8-9-20(4,5)24)17-15(18(21)22)11-13(3)16(17)19(23)25-7-2/h6,12,24H,1,7,10-11H2,2-5H3
InChIKeyDJXPUYBYXFFWJJ-UHFFFAOYSA-N
XLogP2.05
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate (CID 157436884) is ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate is C=CCn1cc(C#CC(C)(C)O)c2c(c1=O)CC(C)=C2C(=O)OCC.
What is the InChIKey of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is DJXPUYBYXFFWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-6-10-21-12-14(8-9-20(4,5)24)17-15(18(21)22)11-13(3)16(17)19(23)25-7-2/h6,12,24H,1,7,10-11H2,2-5H3.
What are the key properties of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate?
ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 157436884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).