2-[(2-methyl-2-adamantyl)oxy]acetic acid

C13H20O3 — CID 5312028

IUPAC2-[(2-methyl-2-adamantyl)oxy]acetic acid
SMILESCC1(OCC(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20O3/c1-13(16-7-12(14)15)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyCICRGRGDPKPBRS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.30
Rot. Bonds3

About 2-[(2-methyl-2-adamantyl)oxy]acetic acid

2-[(2-methyl-2-adamantyl)oxy]acetic acid (PubChem CID 5312028) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(2-methyl-2-adamantyl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-2-adamantyl)oxy]acetic acid
PubChem CID5312028
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(2-methyl-2-adamantyl)oxy]acetic acid
SMILESCC1(OCC(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20O3/c1-13(16-7-12(14)15)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyCICRGRGDPKPBRS-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-adamantyl)oxy]acetic acid?
The IUPAC name of 2-[(2-methyl-2-adamantyl)oxy]acetic acid (CID 5312028) is 2-[(2-methyl-2-adamantyl)oxy]acetic acid.
What is the SMILES notation for 2-[(2-methyl-2-adamantyl)oxy]acetic acid?
The canonical SMILES for 2-[(2-methyl-2-adamantyl)oxy]acetic acid is CC1(OCC(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(2-methyl-2-adamantyl)oxy]acetic acid?
The InChIKey is CICRGRGDPKPBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(16-7-12(14)15)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-[(2-methyl-2-adamantyl)oxy]acetic acid?
2-[(2-methyl-2-adamantyl)oxy]acetic acid has a molecular weight of 224.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-adamantyl)oxy]acetic acid is sourced from PubChem (CID 5312028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).