3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid

C22H34NO5+ — CID 121347353

IUPAC3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid
SMILESC=C[N+]1(C=C(C)C(=O)OCC(CC)CCCC)CCC(C=C(C)C(=O)O)C1=O
InChIInChI=1S/C22H33NO5/c1-6-9-10-18(7-2)15-28-22(27)17(5)14-23(8-3)12-11-19(20(23)24)13-16(4)21(25)26/h8,13-14,18-19H,3,6-7,9-12,15H2,1-2,4-5H3/p+1
InChIKeyTWVYFFIMYCGRIH-UHFFFAOYSA-O
MW392.52 g/mol
LogP4.19
Rot. Bonds11

About 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid

3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid (PubChem CID 121347353) has the molecular formula C22H34NO5+ and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid
PubChem CID121347353
Molecular FormulaC22H34NO5+
Molecular Weight392.52 g/mol
Exact Mass392.24
IUPAC Name3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid
SMILESC=C[N+]1(C=C(C)C(=O)OCC(CC)CCCC)CCC(C=C(C)C(=O)O)C1=O
InChIInChI=1S/C22H33NO5/c1-6-9-10-18(7-2)15-28-22(27)17(5)14-23(8-3)12-11-19(20(23)24)13-16(4)21(25)26/h8,13-14,18-19H,3,6-7,9-12,15H2,1-2,4-5H3/p+1
InChIKeyTWVYFFIMYCGRIH-UHFFFAOYSA-O
XLogP4.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-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 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid (CID 121347353) is 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid is C=C[N+]1(C=C(C)C(=O)OCC(CC)CCCC)CCC(C=C(C)C(=O)O)C1=O.
What is the InChIKey of 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid?
The InChIKey is TWVYFFIMYCGRIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33NO5/c1-6-9-10-18(7-2)15-28-22(27)17(5)14-23(8-3)12-11-19(20(23)24)13-16(4)21(25)26/h8,13-14,18-19H,3,6-7,9-12,15H2,1-2,4-5H3/p+1.
What are the key properties of 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid?
3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 392.52 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethenyl-1-[3-(2-ethylhexoxy)-2-methyl-3-oxoprop-1-enyl]-2-oxopyrrolidin-1-ium-3-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 121347353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).