3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C31H34N2O6 — CID 3871242

About 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871242) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3871242
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCC=CCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O
• InChI: InChI=1S/C31H34N2O6/c1-2-3-4-5-6-10-19-33-28(36)25-26(29(33)37)31(30(38)39,20-24(34)35)32-27(25)23-17-15-22(16-18-23)14-13-21-11-8-7-9-12-21/h5-9,11-18,25-27,32H,2-4,10,19-20H2,1H3,(H,34,35)(H,38,39)
• InChIKey: GVMXIDRBPZMNKU-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871242) is 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCC=CCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O.

What is the InChIKey of 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is GVMXIDRBPZMNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-2-3-4-5-6-10-19-33-28(36)25-26(29(33)37)31(30(38)39,20-24(34)35)32-27(25)23-17-15-22(16-18-23)14-13-21-11-8-7-9-12-21/h5-9,11-18,25-27,32H,2-4,10,19-20H2,1H3,(H,34,35)(H,38,39).

What are the key properties of 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).