2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid

C12H16O4 — CID 10466193

IUPAC2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15)
InChIKeyUDKIRRNUAXWHTO-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.97
Rot. Bonds2

About 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid

2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid (PubChem CID 10466193) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid
PubChem CID10466193
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15)
InChIKeyUDKIRRNUAXWHTO-UHFFFAOYSA-N
XLogP0.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid (CID 10466193) is 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid is O=C(O)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid?
The InChIKey is UDKIRRNUAXWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15).
What are the key properties of 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid?
2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid has a molecular weight of 224.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid is sourced from PubChem (CID 10466193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).