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

C24H45NO5 — CID 20563079

IUPACethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate
SMILESCCCCCCCC(C)(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C24H45NO5/c1-4-6-7-10-13-16-24(3,29)17-18-25-20(21(26)19-22(25)27)14-11-8-9-12-15-23(28)30-5-2/h20-21,26,29H,4-19H2,1-3H3
InChIKeyYDWGOFIIEKHZSU-UHFFFAOYSA-N
MW427.63 g/mol
LogP4.35
Rot. Bonds17

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

ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate (PubChem CID 20563079) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate
PubChem CID20563079
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Nameethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate
SMILESCCCCCCCC(C)(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C24H45NO5/c1-4-6-7-10-13-16-24(3,29)17-18-25-20(21(26)19-22(25)27)14-11-8-9-12-15-23(28)30-5-2/h20-21,26,29H,4-19H2,1-3H3
InChIKeyYDWGOFIIEKHZSU-UHFFFAOYSA-N
XLogP4.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.35
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-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate (CID 20563079) is ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate is CCCCCCCC(C)(O)CCN1C(=O)CC(O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate?
The InChIKey is YDWGOFIIEKHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO5/c1-4-6-7-10-13-16-24(3,29)17-18-25-20(21(26)19-22(25)27)14-11-8-9-12-15-23(28)30-5-2/h20-21,26,29H,4-19H2,1-3H3.
What are the key properties of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate?
ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate has a molecular weight of 427.63 g/mol, XLogP of 4.35, 17 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-hydroxy-3-methyldecyl)-5-oxopyrrolidin-2-yl]heptanoate is sourced from PubChem (CID 20563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).