3-(carboxymethyl)adamantane-1-carboxylic acid

C13H18O4 — CID 4564024

IUPAC3-(carboxymethyl)adamantane-1-carboxylic acid
SMILESO=C(O)CC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O4/c14-10(15)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChIKeyYQXJBYAQGPMUEP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.13
Rot. Bonds3

About 3-(carboxymethyl)adamantane-1-carboxylic acid

3-(carboxymethyl)adamantane-1-carboxylic acid (PubChem CID 4564024) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(carboxymethyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)adamantane-1-carboxylic acid
PubChem CID4564024
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(carboxymethyl)adamantane-1-carboxylic acid
SMILESO=C(O)CC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O4/c14-10(15)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17)
InChIKeyYQXJBYAQGPMUEP-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)adamantane-1-carboxylic acid (CID 4564024) is 3-(carboxymethyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)adamantane-1-carboxylic acid is O=C(O)CC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-(carboxymethyl)adamantane-1-carboxylic acid?
The InChIKey is YQXJBYAQGPMUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-10(15)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9H,1-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-(carboxymethyl)adamantane-1-carboxylic acid?
3-(carboxymethyl)adamantane-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 4564024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).