3-hydroxy-2-oxoadamantane-1-carboxylic acid

C11H14O4 — CID 141432204

IUPAC3-hydroxy-2-oxoadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(CC(O)(C3)C1=O)C2
InChIInChI=1S/C11H14O4/c12-8-10(9(13)14)2-6-1-7(3-10)5-11(8,15)4-6/h6-7,15H,1-5H2,(H,13,14)
InChIKeyMHECTJPRZRRUDS-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.58
Rot. Bonds1

About 3-hydroxy-2-oxoadamantane-1-carboxylic acid

3-hydroxy-2-oxoadamantane-1-carboxylic acid (PubChem CID 141432204) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-hydroxy-2-oxoadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2-oxoadamantane-1-carboxylic acid
PubChem CID141432204
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-hydroxy-2-oxoadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(CC(O)(C3)C1=O)C2
InChIInChI=1S/C11H14O4/c12-8-10(9(13)14)2-6-1-7(3-10)5-11(8,15)4-6/h6-7,15H,1-5H2,(H,13,14)
InChIKeyMHECTJPRZRRUDS-UHFFFAOYSA-N
XLogP0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5R,7R)-2-oxoadamantane-1-carboxylic acid
CID 7071792
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
adamantane-1-carboxylic acid;cobalt
CID 174948331
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
ethane-1,2-diol;1-hydroxyadamantan-2-one
CID 67841434
2-oxoadamantane-1-carboxylate
CID 73131505
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
acetic acid;adamantane-1-carboxylic acid
CID 67530595
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
(1R,4E,8S)-4-hydrazinylidenetricyclo[4.3.1.13,8]undecan-3-ol
CID 11074295

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-oxoadamantane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-2-oxoadamantane-1-carboxylic acid (CID 141432204) is 3-hydroxy-2-oxoadamantane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2-oxoadamantane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-2-oxoadamantane-1-carboxylic acid is O=C(O)C12CC3CC(CC(O)(C3)C1=O)C2.
What is the InChIKey of 3-hydroxy-2-oxoadamantane-1-carboxylic acid?
The InChIKey is MHECTJPRZRRUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c12-8-10(9(13)14)2-6-1-7(3-10)5-11(8,15)4-6/h6-7,15H,1-5H2,(H,13,14).
What are the key properties of 3-hydroxy-2-oxoadamantane-1-carboxylic acid?
3-hydroxy-2-oxoadamantane-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-oxoadamantane-1-carboxylic acid is sourced from PubChem (CID 141432204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).