(4-hydroxyphenyl) adamantane-1-carboxylate

C17H20O3 — CID 2945940

IUPAC(4-hydroxyphenyl) adamantane-1-carboxylate
SMILESO=C(Oc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20O3/c18-14-1-3-15(4-2-14)20-16(19)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,18H,5-10H2
InChIKeyOAXQIVWGGVBHNJ-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.51
Rot. Bonds2

About (4-hydroxyphenyl) adamantane-1-carboxylate

(4-hydroxyphenyl) adamantane-1-carboxylate (PubChem CID 2945940) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (4-hydroxyphenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(4-hydroxyphenyl) adamantane-1-carboxylate
PubChem CID2945940
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(4-hydroxyphenyl) adamantane-1-carboxylate
SMILESO=C(Oc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20O3/c18-14-1-3-15(4-2-14)20-16(19)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,18H,5-10H2
InChIKeyOAXQIVWGGVBHNJ-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) adamantane-1-carboxylate?
The IUPAC name of (4-hydroxyphenyl) adamantane-1-carboxylate (CID 2945940) is (4-hydroxyphenyl) adamantane-1-carboxylate.
What is the SMILES notation for (4-hydroxyphenyl) adamantane-1-carboxylate?
The canonical SMILES for (4-hydroxyphenyl) adamantane-1-carboxylate is O=C(Oc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4-hydroxyphenyl) adamantane-1-carboxylate?
The InChIKey is OAXQIVWGGVBHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c18-14-1-3-15(4-2-14)20-16(19)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,18H,5-10H2.
What are the key properties of (4-hydroxyphenyl) adamantane-1-carboxylate?
(4-hydroxyphenyl) adamantane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) adamantane-1-carboxylate is sourced from PubChem (CID 2945940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).