3-methoxyadamantane-1-carboxylic acid

C12H18O3 — CID 21201167

IUPAC3-methoxyadamantane-1-carboxylic acid
SMILESCOC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H18O3/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyLIBKGLXSYYLLBX-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 3-methoxyadamantane-1-carboxylic acid

3-methoxyadamantane-1-carboxylic acid (PubChem CID 21201167) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-methoxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxyadamantane-1-carboxylic acid
PubChem CID21201167
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-methoxyadamantane-1-carboxylic acid
SMILESCOC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H18O3/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyLIBKGLXSYYLLBX-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxyadamantane-1-carboxylic acid?
The IUPAC name of 3-methoxyadamantane-1-carboxylic acid (CID 21201167) is 3-methoxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-methoxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-methoxyadamantane-1-carboxylic acid is COC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-methoxyadamantane-1-carboxylic acid?
The InChIKey is LIBKGLXSYYLLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-methoxyadamantane-1-carboxylic acid?
3-methoxyadamantane-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyadamantane-1-carboxylic acid is sourced from PubChem (CID 21201167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).