1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid

C20H30NO5+ — CID 88756192

IUPAC1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCCCC.C=CC=C[N+]1(C=C)CCCC1=O
InChIInChI=1S/C10H14NO.C7H12O2.C3H4O2/c1-3-5-8-11(4-2)9-6-7-10(11)12;1-3-5-6-9-7(8)4-2;1-2-3(4)5/h3-5,8H,1-2,6-7,9H2;4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5)/q+1;;
InChIKeyOJKUKAQTNVMPPP-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.74
Rot. Bonds8

About 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid

1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid (PubChem CID 88756192) has the molecular formula C20H30NO5+ and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid
PubChem CID88756192
Molecular FormulaC20H30NO5+
Molecular Weight364.46 g/mol
Exact Mass364.21
IUPAC Name1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCCCC.C=CC=C[N+]1(C=C)CCCC1=O
InChIInChI=1S/C10H14NO.C7H12O2.C3H4O2/c1-3-5-8-11(4-2)9-6-7-10(11)12;1-3-5-6-9-7(8)4-2;1-2-3(4)5/h3-5,8H,1-2,6-7,9H2;4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5)/q+1;;
InChIKeyOJKUKAQTNVMPPP-UHFFFAOYSA-N
XLogP3.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.74
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'}

Analyze 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid (CID 88756192) is 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OCCCC.C=CC=C[N+]1(C=C)CCCC1=O.
What is the InChIKey of 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is OJKUKAQTNVMPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO.C7H12O2.C3H4O2/c1-3-5-8-11(4-2)9-6-7-10(11)12;1-3-5-6-9-7(8)4-2;1-2-3(4)5/h3-5,8H,1-2,6-7,9H2;4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5)/q+1;;.
What are the key properties of 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid?
1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 364.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienyl-1-ethenylpyrrolidin-1-ium-2-one;butyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 88756192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).