2-[4-(1-adamantyl)phenoxy]acetic acid

C18H22O3 — CID 625381

IUPAC2-[4-(1-adamantyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O3/c19-17(20)11-21-16-3-1-15(2-4-16)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,19,20)
InChIKeyWIWCHWGNONICJI-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-(1-adamantyl)phenoxy]acetic acid

2-[4-(1-adamantyl)phenoxy]acetic acid (PubChem CID 625381) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenoxy]acetic acid
PubChem CID625381
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2-[4-(1-adamantyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O3/c19-17(20)11-21-16-3-1-15(2-4-16)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,19,20)
InChIKeyWIWCHWGNONICJI-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-adamantyl)phenoxy]acetic acid (CID 625381) is 2-[4-(1-adamantyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-adamantyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-adamantyl)phenoxy]acetic acid is O=C(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)phenoxy]acetic acid?
The InChIKey is WIWCHWGNONICJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c19-17(20)11-21-16-3-1-15(2-4-16)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,19,20).
What are the key properties of 2-[4-(1-adamantyl)phenoxy]acetic acid?
2-[4-(1-adamantyl)phenoxy]acetic acid has a molecular weight of 286.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenoxy]acetic acid is sourced from PubChem (CID 625381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).