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

C21H32FNO3 — CID 144778309

IUPAC7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C/C=C/C1CC(C)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H32FNO3/c1-4-5-11-17(2)12-10-13-18-16-21(3,22)20(26)23(18)15-9-7-6-8-14-19(24)25/h10,13,17-18H,6-9,11-12,14-16H2,1-3H3,(H,24,25)/b13-10+
InChIKeyUJKQHHGTGPFFTK-JLHYYAGUSA-N
MW365.49 g/mol
LogP4.35
Rot. Bonds11

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

7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 144778309) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID144778309
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Name7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C/C=C/C1CC(C)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H32FNO3/c1-4-5-11-17(2)12-10-13-18-16-21(3,22)20(26)23(18)15-9-7-6-8-14-19(24)25/h10,13,17-18H,6-9,11-12,14-16H2,1-3H3,(H,24,25)/b13-10+
InChIKeyUJKQHHGTGPFFTK-JLHYYAGUSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 54.35
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-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 144778309) is 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is CC#CCC(C)C/C=C/C1CC(C)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is UJKQHHGTGPFFTK-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-4-5-11-17(2)12-10-13-18-16-21(3,22)20(26)23(18)15-9-7-6-8-14-19(24)25/h10,13,17-18H,6-9,11-12,14-16H2,1-3H3,(H,24,25)/b13-10+.
What are the key properties of 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 365.49 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 144778309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).