4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate

C26H42N2O5 — CID 143887406

IUPAC4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate
SMILESC=C/C=C\c1ccn(CCC=C)c(=O)c1.CC.CC(C)(C)OC=O.COC(=O)[C@@H]1CCCN1
InChIInChI=1S/C13H15NO.C6H11NO2.C5H10O2.C2H6/c1-3-5-7-12-8-10-14(9-6-4-2)13(15)11-12;1-9-6(8)5-3-2-4-7-5;1-5(2,3)7-4-6;1-2/h3-5,7-8,10-11H,1-2,6,9H2;5,7H,2-4H2,1H3;4H,1-3H3;1-2H3/b7-5-;;;/t;5-;;/m.0../s1
InChIKeyFMUNBJQMQHNATG-RLFFGSFGSA-N
MW462.63 g/mol
LogP4.52
Rot. Bonds7

About 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate

4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 143887406) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID143887406
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate
SMILESC=C/C=C\c1ccn(CCC=C)c(=O)c1.CC.CC(C)(C)OC=O.COC(=O)[C@@H]1CCCN1
InChIInChI=1S/C13H15NO.C6H11NO2.C5H10O2.C2H6/c1-3-5-7-12-8-10-14(9-6-4-2)13(15)11-12;1-9-6(8)5-3-2-4-7-5;1-5(2,3)7-4-6;1-2/h3-5,7-8,10-11H,1-2,6,9H2;5,7H,2-4H2,1H3;4H,1-3H3;1-2H3/b7-5-;;;/t;5-;;/m.0../s1
InChIKeyFMUNBJQMQHNATG-RLFFGSFGSA-N
XLogP4.52
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate (CID 143887406) is 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate is C=C/C=C\c1ccn(CCC=C)c(=O)c1.CC.CC(C)(C)OC=O.COC(=O)[C@@H]1CCCN1.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is FMUNBJQMQHNATG-RLFFGSFGSA-N. The full InChI is InChI=1S/C13H15NO.C6H11NO2.C5H10O2.C2H6/c1-3-5-7-12-8-10-14(9-6-4-2)13(15)11-12;1-9-6(8)5-3-2-4-7-5;1-5(2,3)7-4-6;1-2/h3-5,7-8,10-11H,1-2,6,9H2;5,7H,2-4H2,1H3;4H,1-3H3;1-2H3/b7-5-;;;/t;5-;;/m.0../s1.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate?
4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 143887406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).