3-(oxomethylidene)-5-pentoxypyrrolidin-2-one

C10H15NO3 — CID 23037458

IUPAC3-(oxomethylidene)-5-pentoxypyrrolidin-2-one
SMILESCCCCCOC1CC(=C=O)C(=O)N1
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-14-9-6-8(7-12)10(13)11-9/h9H,2-6H2,1H3,(H,11,13)
InChIKeyGEXVKIKQIJPFAD-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.80
Rot. Bonds5

About 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one

3-(oxomethylidene)-5-pentoxypyrrolidin-2-one (PubChem CID 23037458) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one.

Molecular Properties

Compound Name3-(oxomethylidene)-5-pentoxypyrrolidin-2-one
PubChem CID23037458
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-(oxomethylidene)-5-pentoxypyrrolidin-2-one
SMILESCCCCCOC1CC(=C=O)C(=O)N1
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-14-9-6-8(7-12)10(13)11-9/h9H,2-6H2,1H3,(H,11,13)
InChIKeyGEXVKIKQIJPFAD-UHFFFAOYSA-N
XLogP0.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one?
The IUPAC name of 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one (CID 23037458) is 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one.
What is the SMILES notation for 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one?
The canonical SMILES for 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one is CCCCCOC1CC(=C=O)C(=O)N1.
What is the InChIKey of 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one?
The InChIKey is GEXVKIKQIJPFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-4-5-14-9-6-8(7-12)10(13)11-9/h9H,2-6H2,1H3,(H,11,13).
What are the key properties of 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one?
3-(oxomethylidene)-5-pentoxypyrrolidin-2-one has a molecular weight of 197.23 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxomethylidene)-5-pentoxypyrrolidin-2-one is sourced from PubChem (CID 23037458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).