adamantane-1-carboxylic acid

C11H16O2 — CID 13235

IUPACadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChIKeyJIMXXGFJRDUSRO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds1

About adamantane-1-carboxylic acid

adamantane-1-carboxylic acid (PubChem CID 13235) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is adamantane-1-carboxylic acid.

Molecular Properties

Compound Nameadamantane-1-carboxylic acid
PubChem CID13235
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChIKeyJIMXXGFJRDUSRO-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylic acid?
The IUPAC name of adamantane-1-carboxylic acid (CID 13235) is adamantane-1-carboxylic acid.
What is the SMILES notation for adamantane-1-carboxylic acid?
The canonical SMILES for adamantane-1-carboxylic acid is O=C(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-carboxylic acid?
The InChIKey is JIMXXGFJRDUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13).
What are the key properties of adamantane-1-carboxylic acid?
adamantane-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylic acid is sourced from PubChem (CID 13235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).