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

C26H47NO7 — CID 161446448

IUPAC(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)[C@@H]1CCC(=O)N1CC(O)CO
InChIInChI=1S/C18H34O2.C8H13NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-4-5(11)3-9-6(8(13)14)1-2-7(9)12/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6,10-11H,1-4H2,(H,13,14)/b10-9-;/t;5?,6-/m.0/s1
InChIKeyVZYLCVCQTBWEJL-GTFPNCJPSA-N
MW485.66 g/mol
LogP4.52
Rot. Bonds19

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

(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid (PubChem CID 161446448) has the molecular formula C26H47NO7 and a molecular weight of 485.66 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid
PubChem CID161446448
Molecular FormulaC26H47NO7
Molecular Weight485.66 g/mol
Exact Mass485.34
IUPAC Name(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)[C@@H]1CCC(=O)N1CC(O)CO
InChIInChI=1S/C18H34O2.C8H13NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-4-5(11)3-9-6(8(13)14)1-2-7(9)12/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6,10-11H,1-4H2,(H,13,14)/b10-9-;/t;5?,6-/m.0/s1
InChIKeyVZYLCVCQTBWEJL-GTFPNCJPSA-N
XLogP4.52
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
1-heptyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002593
2-aminoethanol;(Z)-octadec-9-enoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid;propane-1,2,3-triol
CID 175329729
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid (CID 161446448) is (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)[C@@H]1CCC(=O)N1CC(O)CO.
What is the InChIKey of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid?
The InChIKey is VZYLCVCQTBWEJL-GTFPNCJPSA-N. The full InChI is InChI=1S/C18H34O2.C8H13NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-4-5(11)3-9-6(8(13)14)1-2-7(9)12/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6,10-11H,1-4H2,(H,13,14)/b10-9-;/t;5?,6-/m.0/s1.
What are the key properties of (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid?
(2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid has a molecular weight of 485.66 g/mol, XLogP of 4.52, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroxypropyl)-5-oxopyrrolidine-2-carboxylic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 161446448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).