7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C22H33F2NO3 — CID 142838462

IUPAC7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC/C=C\C=C/CC(F)(F)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H33F2NO3/c1-2-3-4-6-9-16-22(23,24)17-11-12-19-14-15-20(26)25(19)18-10-7-5-8-13-21(27)28/h3-4,6,9,11-12,19H,2,5,7-8,10,13-18H2,1H3,(H,27,28)/b4-3-,9-6-,12-11+
InChIKeyQXMJKZUITWWLOI-SRMINIDPSA-N
MW397.51 g/mol
LogP5.51
Rot. Bonds14

About 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 142838462) has the molecular formula C22H33F2NO3 and a molecular weight of 397.51 g/mol. Its IUPAC name is 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID142838462
Molecular FormulaC22H33F2NO3
Molecular Weight397.51 g/mol
Exact Mass397.24
IUPAC Name7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC/C=C\C=C/CC(F)(F)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H33F2NO3/c1-2-3-4-6-9-16-22(23,24)17-11-12-19-14-15-20(26)25(19)18-10-7-5-8-13-21(27)28/h3-4,6,9,11-12,19H,2,5,7-8,10,13-18H2,1H3,(H,27,28)/b4-3-,9-6-,12-11+
InChIKeyQXMJKZUITWWLOI-SRMINIDPSA-N
XLogP5.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950089
7-[2-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 13025449
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950086
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950087
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950088
7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950256
7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
CID 89441723
7-[3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 90025434
methyl 7-[3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90025848
methyl 7-[3,3-difluoro-5-[(3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90026488
methyl 7-[(5R)-3,3-difluoro-5-[(3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160149
7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160306

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 142838462) is 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CC/C=C\C=C/CC(F)(F)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is QXMJKZUITWWLOI-SRMINIDPSA-N. The full InChI is InChI=1S/C22H33F2NO3/c1-2-3-4-6-9-16-22(23,24)17-11-12-19-14-15-20(26)25(19)18-10-7-5-8-13-21(27)28/h3-4,6,9,11-12,19H,2,5,7-8,10,13-18H2,1H3,(H,27,28)/b4-3-,9-6-,12-11+.
What are the key properties of 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 397.51 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1E,6Z,8Z)-4,4-difluoroundeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 142838462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).