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

C12H16O4 — CID 66609913

IUPAC2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C1C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C12H16O4/c13-10(11(14)15)9-8-2-6-1-7(3-8)5-12(9,16)4-6/h6-9,16H,1-5H2,(H,14,15)
InChIKeyHYHUJQYIKJUTHO-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.83
Rot. Bonds2

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

2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid (PubChem CID 66609913) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid
PubChem CID66609913
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)C1C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C12H16O4/c13-10(11(14)15)9-8-2-6-1-7(3-8)5-12(9,16)4-6/h6-9,16H,1-5H2,(H,14,15)
InChIKeyHYHUJQYIKJUTHO-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-2-adamantyl)prop-2-enoic acid
CID 67249997
1-carbamoyladamantane-2-carboxylic acid
CID 90958779
(2R,7S)-2-chloroadamantan-1-ol
CID 130909196
diethyl adamantane-1,2-dicarboxylate
CID 68742806
(1-hydroxy-2-adamantyl)methyl 2,3-difluoropropanoate
CID 87192096
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
(2R,7S)-2-chloroadamantane-1-carboxylic acid
CID 130898184
acetic acid;1-tert-butyladamantane
CID 66772325
2-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67205612
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid?
The IUPAC name of 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid (CID 66609913) is 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid?
The canonical SMILES for 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid is O=C(O)C(=O)C1C2CC3CC(C2)CC1(O)C3.
What is the InChIKey of 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid?
The InChIKey is HYHUJQYIKJUTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-10(11(14)15)9-8-2-6-1-7(3-8)5-12(9,16)4-6/h6-9,16H,1-5H2,(H,14,15).
What are the key properties of 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid?
2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid has a molecular weight of 224.26 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-adamantyl)-2-oxoacetic acid is sourced from PubChem (CID 66609913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).