5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid

C20H27NO4 — CID 10088924

IUPAC5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
SMILESCCCC/C=C/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)o1
InChIInChI=1S/C20H27NO4/c1-2-3-4-5-6-7-9-16-11-14-19(22)21(16)15-8-10-17-12-13-18(25-17)20(23)24/h5-7,9,12-13,16H,2-4,8,10-11,14-15H2,1H3,(H,23,24)/b6-5+,9-7+/t16-/m0/s1
InChIKeyIXGYPWPBOKFSJQ-MZFSJHQTSA-N
MW345.44 g/mol
LogP4.20
Rot. Bonds10

About 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid

5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid (PubChem CID 10088924) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
PubChem CID10088924
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid
SMILESCCCC/C=C/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)o1
InChIInChI=1S/C20H27NO4/c1-2-3-4-5-6-7-9-16-11-14-19(22)21(16)15-8-10-17-12-13-18(25-17)20(23)24/h5-7,9,12-13,16H,2-4,8,10-11,14-15H2,1H3,(H,23,24)/b6-5+,9-7+/t16-/m0/s1
InChIKeyIXGYPWPBOKFSJQ-MZFSJHQTSA-N
XLogP4.20
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid (CID 10088924) is 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid is CCCC/C=C/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
The InChIKey is IXGYPWPBOKFSJQ-MZFSJHQTSA-N. The full InChI is InChI=1S/C20H27NO4/c1-2-3-4-5-6-7-9-16-11-14-19(22)21(16)15-8-10-17-12-13-18(25-17)20(23)24/h5-7,9,12-13,16H,2-4,8,10-11,14-15H2,1H3,(H,23,24)/b6-5+,9-7+/t16-/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid?
5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(1E,3E)-octa-1,3-dienyl]-5-oxopyrrolidin-1-yl]propyl]furan-2-carboxylic acid is sourced from PubChem (CID 10088924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).