7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C20H29F2NO3 — CID 144557366

IUPAC7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H29F2NO3/c1-3-4-10-16(2)11-9-12-17-15-20(21,22)19(26)23(17)14-8-6-5-7-13-18(24)25/h9,12,16-17H,5-8,10-11,13-15H2,1-2H3,(H,24,25)/b12-9+
InChIKeyNVJSDDBXTKVCOI-FMIVXFBMSA-N
MW369.45 g/mol
LogP4.25
Rot. Bonds11

About 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 144557366) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID144557366
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Name7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H29F2NO3/c1-3-4-10-16(2)11-9-12-17-15-20(21,22)19(26)23(17)14-8-6-5-7-13-18(24)25/h9,12,16-17H,5-8,10-11,13-15H2,1-2H3,(H,24,25)/b12-9+
InChIKeyNVJSDDBXTKVCOI-FMIVXFBMSA-N
XLogP4.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.25
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 144557366) is 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CC#CCC(C)C/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is NVJSDDBXTKVCOI-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-3-4-10-16(2)11-9-12-17-15-20(21,22)19(26)23(17)14-8-6-5-7-13-18(24)25/h9,12,16-17H,5-8,10-11,13-15H2,1-2H3,(H,24,25)/b12-9+.
What are the key properties of 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 369.45 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 144557366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).