5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one

C22H39F2NO3 — CID 162546662

IUPAC5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one
SMILESCCCCCCC(F)(F)C(O)CCC1CCC(=O)N1CCCCCCC(C)=O
InChIInChI=1S/C22H39F2NO3/c1-3-4-5-9-16-22(23,24)20(27)14-12-19-13-15-21(28)25(19)17-10-7-6-8-11-18(2)26/h19-20,27H,3-17H2,1-2H3
InChIKeyPLZDDNTYAGPSRQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.26
Rot. Bonds16

About 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one

5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one (PubChem CID 162546662) has the molecular formula C22H39F2NO3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one
PubChem CID162546662
Molecular FormulaC22H39F2NO3
Molecular Weight403.55 g/mol
Exact Mass403.29
IUPAC Name5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one
SMILESCCCCCCC(F)(F)C(O)CCC1CCC(=O)N1CCCCCCC(C)=O
InChIInChI=1S/C22H39F2NO3/c1-3-4-5-9-16-22(23,24)20(27)14-12-19-13-15-21(28)25(19)17-10-7-6-8-11-18(2)26/h19-20,27H,3-17H2,1-2H3
InChIKeyPLZDDNTYAGPSRQ-UHFFFAOYSA-N
XLogP5.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-Hydroxyoctyl)-5-oxopyrrolidin-1-YL]heptanoic acid
CID 44269516
7-[(S)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269486
7-[(R)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269464
5-(1,1-Difluoropentadecyl)-1-[3-(dimethylamino)propyl]-5-hydroxypyrrolidin-2-one
CID 101651454
Methyl 7-[2-oxo-5-(7,7,8,8,8-pentafluoro-3-hydroxyoctyl)pyrrolidin-1-yl]heptanoate
CID 154364466
Tert-butyl 7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoate
CID 162546657
18-Oxo-18-(1-pyrrolidinyl)-7-octadecanol
CID 539064
1-Oxo-1-(1-pyrrolidinyl)-6-octadecanol
CID 574652
1-[2-(2-Hydroxypropyl)pyrrolidin-1-yl]decan-1-one
CID 79546303
deuteriomethane;(5S)-5-(3-hydroxypentyl)-1-methanidylpyrrolidin-2-one;yttrium
CID 58932686
1-Heptyl-5-(3-hydroxyoctyl)pyrrolidin-2-one
CID 59752154
(5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one
CID 59975201

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one?
The IUPAC name of 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one (CID 162546662) is 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one?
The canonical SMILES for 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one is CCCCCCC(F)(F)C(O)CCC1CCC(=O)N1CCCCCCC(C)=O.
What is the InChIKey of 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one?
The InChIKey is PLZDDNTYAGPSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F2NO3/c1-3-4-5-9-16-22(23,24)20(27)14-12-19-13-15-21(28)25(19)17-10-7-6-8-11-18(2)26/h19-20,27H,3-17H2,1-2H3.
What are the key properties of 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one?
5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one has a molecular weight of 403.55 g/mol, XLogP of 5.26, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoro-3-hydroxydecyl)-1-(7-oxooctyl)pyrrolidin-2-one is sourced from PubChem (CID 162546662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).