2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid

C21H26O5 — CID 166515281

IUPAC2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CCC(O)OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H26O5/c22-18(6-3-12-1-4-15(5-2-12)19(23)21(24)25)26-20-16-8-13-7-14(10-16)11-17(20)9-13/h1-2,4-5,13-14,16-18,20,22H,3,6-11H2,(H,24,25)
InChIKeyDKWAREWBQBKDQE-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.05
Rot. Bonds7

About 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid

2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid (PubChem CID 166515281) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid
PubChem CID166515281
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(CCC(O)OC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H26O5/c22-18(6-3-12-1-4-15(5-2-12)19(23)21(24)25)26-20-16-8-13-7-14(10-16)11-17(20)9-13/h1-2,4-5,13-14,16-18,20,22H,3,6-11H2,(H,24,25)
InChIKeyDKWAREWBQBKDQE-UHFFFAOYSA-N
XLogP3.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid (CID 166515281) is 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(CCC(O)OC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid?
The InChIKey is DKWAREWBQBKDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c22-18(6-3-12-1-4-15(5-2-12)19(23)21(24)25)26-20-16-8-13-7-14(10-16)11-17(20)9-13/h1-2,4-5,13-14,16-18,20,22H,3,6-11H2,(H,24,25).
What are the key properties of 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid?
2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid has a molecular weight of 358.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-adamantyloxy)-3-hydroxypropyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 166515281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).