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

C21H31F2NO3 — CID 129208272

IUPAC7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C(C)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H31F2NO3/c1-4-5-10-16(2)17(3)12-13-18-15-21(22,23)20(27)24(18)14-9-7-6-8-11-19(25)26/h12-13,16-18H,6-11,14-15H2,1-3H3,(H,25,26)/b13-12+
InChIKeyMEZQRESRUGYESR-OUKQBFOZSA-N
MW383.48 g/mol
LogP4.50
Rot. Bonds11

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

7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 129208272) has the molecular formula C21H31F2NO3 and a molecular weight of 383.48 g/mol. Its IUPAC name is 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID129208272
Molecular FormulaC21H31F2NO3
Molecular Weight383.48 g/mol
Exact Mass383.23
IUPAC Name7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C(C)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H31F2NO3/c1-4-5-10-16(2)17(3)12-13-18-15-21(22,23)20(27)24(18)14-9-7-6-8-11-19(25)26/h12-13,16-18H,6-11,14-15H2,1-3H3,(H,25,26)/b13-12+
InChIKeyMEZQRESRUGYESR-OUKQBFOZSA-N
XLogP4.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.50
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-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid (CID 129208272) is 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid is CC#CCC(C)C(C)/C=C/C1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is MEZQRESRUGYESR-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H31F2NO3/c1-4-5-10-16(2)17(3)12-13-18-15-21(22,23)20(27)24(18)14-9-7-6-8-11-19(25)26/h12-13,16-18H,6-11,14-15H2,1-3H3,(H,25,26)/b13-12+.
What are the key properties of 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 383.48 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129208272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).