3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate

C20H28NO5+ — CID 88756186

IUPAC3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC=C[N+]1(C=C)CCC(C=CC(=O)O)C1=O
InChIInChI=1S/C13H15NO3.C7H12O2/c1-3-5-9-14(4-2)10-8-11(13(14)17)6-7-12(15)16;1-3-5-6-9-7(8)4-2/h3-7,9,11H,1-2,8,10H2;4H,2-3,5-6H2,1H3/p+1
InChIKeyDLTHTNYYXMWJSX-UHFFFAOYSA-O
MW362.45 g/mol
LogP3.35
Rot. Bonds9

About 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate

3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate (PubChem CID 88756186) has the molecular formula C20H28NO5+ and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate.

Molecular Properties

Compound Name3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate
PubChem CID88756186
Molecular FormulaC20H28NO5+
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC=C[N+]1(C=C)CCC(C=CC(=O)O)C1=O
InChIInChI=1S/C13H15NO3.C7H12O2/c1-3-5-9-14(4-2)10-8-11(13(14)17)6-7-12(15)16;1-3-5-6-9-7(8)4-2/h3-7,9,11H,1-2,8,10H2;4H,2-3,5-6H2,1H3/p+1
InChIKeyDLTHTNYYXMWJSX-UHFFFAOYSA-O
XLogP3.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate?
The IUPAC name of 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate (CID 88756186) is 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate.
What is the SMILES notation for 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate?
The canonical SMILES for 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate is C=CC(=O)OCCCC.C=CC=C[N+]1(C=C)CCC(C=CC(=O)O)C1=O.
What is the InChIKey of 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate?
The InChIKey is DLTHTNYYXMWJSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15NO3.C7H12O2/c1-3-5-9-14(4-2)10-8-11(13(14)17)6-7-12(15)16;1-3-5-6-9-7(8)4-2/h3-7,9,11H,1-2,8,10H2;4H,2-3,5-6H2,1H3/p+1.
What are the key properties of 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate?
3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate has a molecular weight of 362.45 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-buta-1,3-dienyl-1-ethenyl-2-oxopyrrolidin-1-ium-3-yl)prop-2-enoic acid;butyl prop-2-enoate is sourced from PubChem (CID 88756186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).