2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol

C28H56N2O9 — CID 175329729

About 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol

2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol (PubChem CID 175329729) has the molecular formula C28H56N2O9 and a molecular weight of 564.76 g/mol. Its IUPAC name is 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol.

Molecular Properties

• Compound Name: 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol
• PubChem CID: 175329729
• Molecular Formula: C28H56N2O9
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.40
• IUPAC Name: 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO.O=C1CC[C@@H](C(=O)O)N1.OCC(O)CO
• InChI: InChI=1S/C18H34O2.C5H7NO3.C3H8O3.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-4-2-1-3(6-4)5(8)9;4-1-3(6)2-5;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1-2H2,(H,6,7)(H,8,9);3-6H,1-2H2;4H,1-3H2/b10-9-;;;/t;3-;;/m.0../s1
• InChIKey: ITTRKVIXUGSSDJ-GQZFQNMGSA-N
• XLogP: 2.73
• TPSA: 210.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol?

The IUPAC name of 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol (CID 175329729) is 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol.

What is the SMILES notation for 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol?

The canonical SMILES for 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol is CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO.O=C1CC[C@@H](C(=O)O)N1.OCC(O)CO.

What is the InChIKey of 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol?

The InChIKey is ITTRKVIXUGSSDJ-GQZFQNMGSA-N. The full InChI is InChI=1S/C18H34O2.C5H7NO3.C3H8O3.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-4-2-1-3(6-4)5(8)9;4-1-3(6)2-5;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1-2H2,(H,6,7)(H,8,9);3-6H,1-2H2;4H,1-3H2/b10-9-;;;/t;3-;;/m.0../s1.

What are the key properties of 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol?

2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol has a molecular weight of 564.76 g/mol, XLogP of 2.73, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol is sourced from PubChem (CID 175329729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).