2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid

C11H16O4 — CID 56631851

IUPAC2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid
SMILESCC=CCC1CC(=O)CC1C(O)C(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-4-7-5-8(12)6-9(7)10(13)11(14)15/h2-3,7,9-10,13H,4-6H2,1H3,(H,14,15)
InChIKeyRAEMVNDKVUUGPB-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.99
Rot. Bonds4

About 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid

2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid (PubChem CID 56631851) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid
PubChem CID56631851
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid
SMILESCC=CCC1CC(=O)CC1C(O)C(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-4-7-5-8(12)6-9(7)10(13)11(14)15/h2-3,7,9-10,13H,4-6H2,1H3,(H,14,15)
InChIKeyRAEMVNDKVUUGPB-UHFFFAOYSA-N
XLogP0.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid (CID 56631851) is 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid is CC=CCC1CC(=O)CC1C(O)C(=O)O.
What is the InChIKey of 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid?
The InChIKey is RAEMVNDKVUUGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-4-7-5-8(12)6-9(7)10(13)11(14)15/h2-3,7,9-10,13H,4-6H2,1H3,(H,14,15).
What are the key properties of 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid?
2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid has a molecular weight of 212.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-2-enyl-4-oxocyclopentyl)-2-hydroxyacetic acid is sourced from PubChem (CID 56631851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).