7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid

C23H43NO4 — CID 71387640

IUPAC7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid
SMILESCCCCCC(O)CCC1CN(CCCC)C(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H43NO4/c1-3-5-9-12-20(25)16-15-19-18-24(17-6-4-2)23(28)21(19)13-10-7-8-11-14-22(26)27/h19-21,25H,3-18H2,1-2H3,(H,26,27)
InChIKeyKXVXEQFCGKBPCM-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.01
Rot. Bonds17

About 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid

7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid (PubChem CID 71387640) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid
PubChem CID71387640
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid
SMILESCCCCCC(O)CCC1CN(CCCC)C(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C23H43NO4/c1-3-5-9-12-20(25)16-15-19-18-24(17-6-4-2)23(28)21(19)13-10-7-8-11-14-22(26)27/h19-21,25H,3-18H2,1-2H3,(H,26,27)
InChIKeyKXVXEQFCGKBPCM-UHFFFAOYSA-N
XLogP5.01
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid (CID 71387640) is 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid is CCCCCC(O)CCC1CN(CCCC)C(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid?
The InChIKey is KXVXEQFCGKBPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-3-5-9-12-20(25)16-15-19-18-24(17-6-4-2)23(28)21(19)13-10-7-8-11-14-22(26)27/h19-21,25H,3-18H2,1-2H3,(H,26,27).
What are the key properties of 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid?
7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.01, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-butyl-4-(3-hydroxyoctyl)-2-oxopyrrolidin-3-yl]heptanoic acid is sourced from PubChem (CID 71387640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).