ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate

C21H39NO5 — CID 20563099

IUPACethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate
SMILESCCCCCC(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C21H39NO5/c1-3-5-8-11-17(23)14-15-22-18(19(24)16-20(22)25)12-9-6-7-10-13-21(26)27-4-2/h17-19,23-24H,3-16H2,1-2H3
InChIKeyLRWWBJMPHYPAGF-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.18
Rot. Bonds15

About ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate

ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate (PubChem CID 20563099) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate
PubChem CID20563099
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Nameethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate
SMILESCCCCCC(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C21H39NO5/c1-3-5-8-11-17(23)14-15-22-18(19(24)16-20(22)25)12-9-6-7-10-13-21(26)27-4-2/h17-19,23-24H,3-16H2,1-2H3
InChIKeyLRWWBJMPHYPAGF-UHFFFAOYSA-N
XLogP3.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate (CID 20563099) is ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate is CCCCCC(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate?
The InChIKey is LRWWBJMPHYPAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO5/c1-3-5-8-11-17(23)14-15-22-18(19(24)16-20(22)25)12-9-6-7-10-13-21(26)27-4-2/h17-19,23-24H,3-16H2,1-2H3.
What are the key properties of ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate?
ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate has a molecular weight of 385.55 g/mol, XLogP of 3.18, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-hydroxy-1-(3-hydroxyoctyl)-5-oxopyrrolidin-2-yl]heptanoate is sourced from PubChem (CID 20563099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).