2-(2-oxo-1-adamantyl)acetic acid

C12H16O3 — CID 5021744

IUPAC2-(2-oxo-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C12H16O3/c13-10(14)6-12-4-7-1-8(5-12)3-9(2-7)11(12)15/h7-9H,1-6H2,(H,13,14)
InChIKeyPSBATLBEDLOBGN-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.86
Rot. Bonds2

About 2-(2-oxo-1-adamantyl)acetic acid

2-(2-oxo-1-adamantyl)acetic acid (PubChem CID 5021744) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(2-oxo-1-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-1-adamantyl)acetic acid
PubChem CID5021744
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(2-oxo-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(CC(C3)C1=O)C2
InChIInChI=1S/C12H16O3/c13-10(14)6-12-4-7-1-8(5-12)3-9(2-7)11(12)15/h7-9H,1-6H2,(H,13,14)
InChIKeyPSBATLBEDLOBGN-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1-adamantyl)acetic acid?
The IUPAC name of 2-(2-oxo-1-adamantyl)acetic acid (CID 5021744) is 2-(2-oxo-1-adamantyl)acetic acid.
What is the SMILES notation for 2-(2-oxo-1-adamantyl)acetic acid?
The canonical SMILES for 2-(2-oxo-1-adamantyl)acetic acid is O=C(O)CC12CC3CC(CC(C3)C1=O)C2.
What is the InChIKey of 2-(2-oxo-1-adamantyl)acetic acid?
The InChIKey is PSBATLBEDLOBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-10(14)6-12-4-7-1-8(5-12)3-9(2-7)11(12)15/h7-9H,1-6H2,(H,13,14).
What are the key properties of 2-(2-oxo-1-adamantyl)acetic acid?
2-(2-oxo-1-adamantyl)acetic acid has a molecular weight of 208.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1-adamantyl)acetic acid is sourced from PubChem (CID 5021744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).