4,8-dioxoadamantane-2-carboxylic acid

C11H12O4 — CID 610321

IUPAC4,8-dioxoadamantane-2-carboxylic acid
SMILESO=C1C2CC3CC1C(C(=O)O)C(C2)C3=O
InChIInChI=1S/C11H12O4/c12-9-4-1-5-3-7(9)8(11(14)15)6(2-4)10(5)13/h4-8H,1-3H2,(H,14,15)
InChIKeyBIWVQMXEISELNT-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.50
Rot. Bonds1

About 4,8-dioxoadamantane-2-carboxylic acid

4,8-dioxoadamantane-2-carboxylic acid (PubChem CID 610321) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4,8-dioxoadamantane-2-carboxylic acid.

Molecular Properties

Compound Name4,8-dioxoadamantane-2-carboxylic acid
PubChem CID610321
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name4,8-dioxoadamantane-2-carboxylic acid
SMILESO=C1C2CC3CC1C(C(=O)O)C(C2)C3=O
InChIInChI=1S/C11H12O4/c12-9-4-1-5-3-7(9)8(11(14)15)6(2-4)10(5)13/h4-8H,1-3H2,(H,14,15)
InChIKeyBIWVQMXEISELNT-UHFFFAOYSA-N
XLogP0.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,8-dioxoadamantane-2-carboxylic acid?
The IUPAC name of 4,8-dioxoadamantane-2-carboxylic acid (CID 610321) is 4,8-dioxoadamantane-2-carboxylic acid.
What is the SMILES notation for 4,8-dioxoadamantane-2-carboxylic acid?
The canonical SMILES for 4,8-dioxoadamantane-2-carboxylic acid is O=C1C2CC3CC1C(C(=O)O)C(C2)C3=O.
What is the InChIKey of 4,8-dioxoadamantane-2-carboxylic acid?
The InChIKey is BIWVQMXEISELNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-9-4-1-5-3-7(9)8(11(14)15)6(2-4)10(5)13/h4-8H,1-3H2,(H,14,15).
What are the key properties of 4,8-dioxoadamantane-2-carboxylic acid?
4,8-dioxoadamantane-2-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxoadamantane-2-carboxylic acid is sourced from PubChem (CID 610321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).