4-methoxyadamantane-1-carboxylic acid

C12H18O3 — CID 12598764

IUPAC4-methoxyadamantane-1-carboxylic acid
SMILESCOC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H18O3/c1-15-10-8-2-7-3-9(10)6-12(4-7,5-8)11(13)14/h7-10H,2-6H2,1H3,(H,13,14)
InChIKeyYBVHOAHKDMBIRB-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.91
Rot. Bonds2

About 4-methoxyadamantane-1-carboxylic acid

4-methoxyadamantane-1-carboxylic acid (PubChem CID 12598764) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-methoxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxyadamantane-1-carboxylic acid
PubChem CID12598764
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-methoxyadamantane-1-carboxylic acid
SMILESCOC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H18O3/c1-15-10-8-2-7-3-9(10)6-12(4-7,5-8)11(13)14/h7-10H,2-6H2,1H3,(H,13,14)
InChIKeyYBVHOAHKDMBIRB-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxyadamantane-1-carboxylic acid?
The IUPAC name of 4-methoxyadamantane-1-carboxylic acid (CID 12598764) is 4-methoxyadamantane-1-carboxylic acid.
What is the SMILES notation for 4-methoxyadamantane-1-carboxylic acid?
The canonical SMILES for 4-methoxyadamantane-1-carboxylic acid is COC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-methoxyadamantane-1-carboxylic acid?
The InChIKey is YBVHOAHKDMBIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-10-8-2-7-3-9(10)6-12(4-7,5-8)11(13)14/h7-10H,2-6H2,1H3,(H,13,14).
What are the key properties of 4-methoxyadamantane-1-carboxylic acid?
4-methoxyadamantane-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyadamantane-1-carboxylic acid is sourced from PubChem (CID 12598764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).