4-oxoadamantane-1-carboxylic acid

C11H14O3 — CID 2842515

IUPAC4-oxoadamantane-1-carboxylic acid
SMILESO=C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14)
InChIKeyVFNJWHFPIRNNRQ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds1

About 4-oxoadamantane-1-carboxylic acid

4-oxoadamantane-1-carboxylic acid (PubChem CID 2842515) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-oxoadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-oxoadamantane-1-carboxylic acid
PubChem CID2842515
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-oxoadamantane-1-carboxylic acid
SMILESO=C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14)
InChIKeyVFNJWHFPIRNNRQ-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-oxoadamantane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxoadamantane-1-carboxylic acid?
The IUPAC name of 4-oxoadamantane-1-carboxylic acid (CID 2842515) is 4-oxoadamantane-1-carboxylic acid.
What is the SMILES notation for 4-oxoadamantane-1-carboxylic acid?
The canonical SMILES for 4-oxoadamantane-1-carboxylic acid is O=C1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-oxoadamantane-1-carboxylic acid?
The InChIKey is VFNJWHFPIRNNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14).
What are the key properties of 4-oxoadamantane-1-carboxylic acid?
4-oxoadamantane-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxoadamantane-1-carboxylic acid is sourced from PubChem (CID 2842515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).