2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

C18H31NO5 — CID 142665682

IUPAC2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C18H31NO5/c20-13-7-4-2-1-3-5-9-16-10-11-17(21)19(16)12-6-8-14-24-15-18(22)23/h5,9,16,20H,1-4,6-8,10-15H2,(H,22,23)/b9-5+/t16-/m0/s1
InChIKeyGGZBREAUOYARGV-RDTXFTJFSA-N
MW341.45 g/mol
LogP2.36
Rot. Bonds14

About 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (PubChem CID 142665682) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
PubChem CID142665682
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C18H31NO5/c20-13-7-4-2-1-3-5-9-16-10-11-17(21)19(16)12-6-8-14-24-15-18(22)23/h5,9,16,20H,1-4,6-8,10-15H2,(H,22,23)/b9-5+/t16-/m0/s1
InChIKeyGGZBREAUOYARGV-RDTXFTJFSA-N
XLogP2.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 22720067
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
CID 129111476
6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid
CID 142205941
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
2-dodec-8-enoxyacetic acid
CID 175547698
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 59984991
5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
CID 142208351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (CID 142665682) is 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is O=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/CCCCCCO.
What is the InChIKey of 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The InChIKey is GGZBREAUOYARGV-RDTXFTJFSA-N. The full InChI is InChI=1S/C18H31NO5/c20-13-7-4-2-1-3-5-9-16-10-11-17(21)19(16)12-6-8-14-24-15-18(22)23/h5,9,16,20H,1-4,6-8,10-15H2,(H,22,23)/b9-5+/t16-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid has a molecular weight of 341.45 g/mol, XLogP of 2.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is sourced from PubChem (CID 142665682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).