7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid

C12H19NO4 — CID 71386748

IUPAC7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCN1C(=O)CCC1CO
InChIInChI=1S/C12H19NO4/c14-9-10-6-7-11(15)13(10)8-4-2-1-3-5-12(16)17/h2,4,10,14H,1,3,5-9H2,(H,16,17)
InChIKeyZRIBWJFOGRDOCH-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.78
Rot. Bonds7

About 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid

7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid (PubChem CID 71386748) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
PubChem CID71386748
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCN1C(=O)CCC1CO
InChIInChI=1S/C12H19NO4/c14-9-10-6-7-11(15)13(10)8-4-2-1-3-5-12(16)17/h2,4,10,14H,1,3,5-9H2,(H,16,17)
InChIKeyZRIBWJFOGRDOCH-UHFFFAOYSA-N
XLogP0.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid (CID 71386748) is 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid is O=C(O)CCCC=CCN1C(=O)CCC1CO.
What is the InChIKey of 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The InChIKey is ZRIBWJFOGRDOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c14-9-10-6-7-11(15)13(10)8-4-2-1-3-5-12(16)17/h2,4,10,14H,1,3,5-9H2,(H,16,17).
What are the key properties of 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 71386748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).