[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate

C17H31NO3 — CID 174696652

IUPAC[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate
SMILESCCCCC(=O)OC1CC(=O)N(CC(CC)CCCC)C1
InChIInChI=1S/C17H31NO3/c1-4-7-9-14(6-3)12-18-13-15(11-16(18)19)21-17(20)10-8-5-2/h14-15H,4-13H2,1-3H3
InChIKeyUMCQNDRZBZIDGC-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.54
Rot. Bonds10

About [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate

[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate (PubChem CID 174696652) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate.

Molecular Properties

Compound Name[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate
PubChem CID174696652
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate
SMILESCCCCC(=O)OC1CC(=O)N(CC(CC)CCCC)C1
InChIInChI=1S/C17H31NO3/c1-4-7-9-14(6-3)12-18-13-15(11-16(18)19)21-17(20)10-8-5-2/h14-15H,4-13H2,1-3H3
InChIKeyUMCQNDRZBZIDGC-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethenyl-1-(2-ethylhexyl)pyrrolidin-2-one
CID 168683622
1-(2-ethylhexyl)-6-oxopiperidine-3-carboxylic acid
CID 62216405
[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674809
3-amino-1-(2-ethylhexyl)azetidin-2-one
CID 107819375
3-(2-ethylhexyl)imidazolidin-4-one
CID 107819301
(1-hydroxy-2,5-dioxo-4-pentanoyloxypyrrolidin-3-yl) pentanoate
CID 22178419
1-(2-ethylhexyl)azepan-2-one
CID 15001204
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-(2-ethylhexyl)imidazolidin-2-one
CID 107819225
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
oxetan-3-yl pentanoate
CID 54206985

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate?
The IUPAC name of [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate (CID 174696652) is [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate.
What is the SMILES notation for [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate?
The canonical SMILES for [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate is CCCCC(=O)OC1CC(=O)N(CC(CC)CCCC)C1.
What is the InChIKey of [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate?
The InChIKey is UMCQNDRZBZIDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-7-9-14(6-3)12-18-13-15(11-16(18)19)21-17(20)10-8-5-2/h14-15H,4-13H2,1-3H3.
What are the key properties of [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate?
[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate has a molecular weight of 297.44 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl] pentanoate is sourced from PubChem (CID 174696652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).