propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate

C24H37F2NO3 — CID 142838466

IUPACpropan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESC/C=C\C=C/CC(F)(F)C/C=C/C1CCC(=O)N1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C24H37F2NO3/c1-4-5-6-10-17-24(25,26)18-12-13-21-15-16-22(28)27(21)19-11-8-7-9-14-23(29)30-20(2)3/h4-6,10,12-13,20-21H,7-9,11,14-19H2,1-3H3/b5-4-,10-6-,13-12+
InChIKeyPQDLJGSCGPULFG-SQZHZZOSSA-N
MW425.56 g/mol
LogP5.98
Rot. Bonds14

About propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate

propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 142838466) has the molecular formula C24H37F2NO3 and a molecular weight of 425.56 g/mol. Its IUPAC name is propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID142838466
Molecular FormulaC24H37F2NO3
Molecular Weight425.56 g/mol
Exact Mass425.27
IUPAC Namepropan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESC/C=C\C=C/CC(F)(F)C/C=C/C1CCC(=O)N1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C24H37F2NO3/c1-4-5-6-10-17-24(25,26)18-12-13-21-15-16-22(28)27(21)19-11-8-7-9-14-23(29)30-20(2)3/h4-6,10,12-13,20-21H,7-9,11,14-19H2,1-3H3/b5-4-,10-6-,13-12+
InChIKeyPQDLJGSCGPULFG-SQZHZZOSSA-N
XLogP5.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[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
7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 122598023

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 142838466) is propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate is C/C=C\C=C/CC(F)(F)C/C=C/C1CCC(=O)N1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is PQDLJGSCGPULFG-SQZHZZOSSA-N. The full InChI is InChI=1S/C24H37F2NO3/c1-4-5-6-10-17-24(25,26)18-12-13-21-15-16-22(28)27(21)19-11-8-7-9-14-23(29)30-20(2)3/h4-6,10,12-13,20-21H,7-9,11,14-19H2,1-3H3/b5-4-,10-6-,13-12+.
What are the key properties of propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate?
propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 425.56 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 142838466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).