7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid

C21H33NO6 — CID 13366081

IUPAC7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
SMILESCCCCCC(/C=C/C1CCC(=O)N1CC(=O)CCCCC(=O)O)OC(C)=O
InChIInChI=1S/C21H33NO6/c1-3-4-5-9-19(28-16(2)23)13-11-17-12-14-20(25)22(17)15-18(24)8-6-7-10-21(26)27/h11,13,17,19H,3-10,12,14-15H2,1-2H3,(H,26,27)/b13-11+
InChIKeyYBFJEUOCBXGODA-ACCUITESSA-N
MW395.50 g/mol
LogP3.26
Rot. Bonds14

About 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid

7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid (PubChem CID 13366081) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
PubChem CID13366081
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
SMILESCCCCCC(/C=C/C1CCC(=O)N1CC(=O)CCCCC(=O)O)OC(C)=O
InChIInChI=1S/C21H33NO6/c1-3-4-5-9-19(28-16(2)23)13-11-17-12-14-20(25)22(17)15-18(24)8-6-7-10-21(26)27/h11,13,17,19H,3-10,12,14-15H2,1-2H3,(H,26,27)/b13-11+
InChIKeyYBFJEUOCBXGODA-ACCUITESSA-N
XLogP3.26
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
The IUPAC name of 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid (CID 13366081) is 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid is CCCCCC(/C=C/C1CCC(=O)N1CC(=O)CCCCC(=O)O)OC(C)=O.
What is the InChIKey of 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
The InChIKey is YBFJEUOCBXGODA-ACCUITESSA-N. The full InChI is InChI=1S/C21H33NO6/c1-3-4-5-9-19(28-16(2)23)13-11-17-12-14-20(25)22(17)15-18(24)8-6-7-10-21(26)27/h11,13,17,19H,3-10,12,14-15H2,1-2H3,(H,26,27)/b13-11+.
What are the key properties of 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid?
7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 13366081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).