7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid

C20H31F2NO5 — CID 54319933

IUPAC7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
SMILESCCCCC(F)(F)C(C)(O)C=CC1CCC(=O)N1CC(=O)CCCCC(=O)O
InChIInChI=1S/C20H31F2NO5/c1-3-4-12-20(21,22)19(2,28)13-11-15-9-10-17(25)23(15)14-16(24)7-5-6-8-18(26)27/h11,13,15,28H,3-10,12,14H2,1-2H3,(H,26,27)
InChIKeySQXHSNHTALEUJQ-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.32
Rot. Bonds13

About 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid

7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid (PubChem CID 54319933) has the molecular formula C20H31F2NO5 and a molecular weight of 403.47 g/mol. Its IUPAC name is 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
PubChem CID54319933
Molecular FormulaC20H31F2NO5
Molecular Weight403.47 g/mol
Exact Mass403.22
IUPAC Name7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
SMILESCCCCC(F)(F)C(C)(O)C=CC1CCC(=O)N1CC(=O)CCCCC(=O)O
InChIInChI=1S/C20H31F2NO5/c1-3-4-12-20(21,22)19(2,28)13-11-15-9-10-17(25)23(15)14-16(24)7-5-6-8-18(26)27/h11,13,15,28H,3-10,12,14H2,1-2H3,(H,26,27)
InChIKeySQXHSNHTALEUJQ-UHFFFAOYSA-N
XLogP3.32
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
The IUPAC name of 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid (CID 54319933) is 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid is CCCCC(F)(F)C(C)(O)C=CC1CCC(=O)N1CC(=O)CCCCC(=O)O.
What is the InChIKey of 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
The InChIKey is SQXHSNHTALEUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2NO5/c1-3-4-12-20(21,22)19(2,28)13-11-15-9-10-17(25)23(15)14-16(24)7-5-6-8-18(26)27/h11,13,15,28H,3-10,12,14H2,1-2H3,(H,26,27).
What are the key properties of 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid has a molecular weight of 403.47 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluoro-3-hydroxy-3-methyloct-1-enyl)-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 54319933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).