7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C19H31F2NO4 — CID 13025449

IUPAC7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCC(F)(F)C(O)/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H31F2NO4/c1-2-3-13-19(20,21)16(23)11-9-15-10-12-17(24)22(15)14-7-5-4-6-8-18(25)26/h9,11,15-16,23H,2-8,10,12-14H2,1H3,(H,25,26)/b11-9+
InChIKeyXBUJLKADAHUDGK-PKNBQFBNSA-N
MW375.46 g/mol
LogP3.76
Rot. Bonds13

About 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 13025449) has the molecular formula C19H31F2NO4 and a molecular weight of 375.46 g/mol. Its IUPAC name is 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID13025449
Molecular FormulaC19H31F2NO4
Molecular Weight375.46 g/mol
Exact Mass375.22
IUPAC Name7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCCC(F)(F)C(O)/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C19H31F2NO4/c1-2-3-13-19(20,21)16(23)11-9-15-10-12-17(24)22(15)14-7-5-4-6-8-18(25)26/h9,11,15-16,23H,2-8,10,12-14H2,1H3,(H,25,26)/b11-9+
InChIKeyXBUJLKADAHUDGK-PKNBQFBNSA-N
XLogP3.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Kmn-159
CID 72722131
8-aza-11-deoxyprostaglandin E1
CID 44289922
7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 72706947
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950089
(E)-7-[(1R,2S,3R)-3-Hydroxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-hept-5-enoic acid
CID 44290266
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949200
7-[(R)-2-((E)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 13230981
7-[(R)-2-((E)-(S)-4-Cyclobutyl-3-hydroxy-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44290267
7-[(S)-2-((E)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269542
7-[(R)-2-((E)-(R)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289980
11-Deoxy-8-azaprostaglandin E(1)
CID 6453527
7-[(S)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44290245

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 13025449) is 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CCCCC(F)(F)C(O)/C=C/C1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is XBUJLKADAHUDGK-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H31F2NO4/c1-2-3-13-19(20,21)16(23)11-9-15-10-12-17(24)22(15)14-7-5-4-6-8-18(25)26/h9,11,15-16,23H,2-8,10,12-14H2,1H3,(H,25,26)/b11-9+.
What are the key properties of 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 375.46 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 13025449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).