(4-methoxyphenyl) adamantane-1-carboxylate

C18H22O3 — CID 532417

IUPAC(4-methoxyphenyl) adamantane-1-carboxylate
SMILESCOc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O3/c1-20-15-2-4-16(5-3-15)21-17(19)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3
InChIKeyIISGTOWMMIBYLB-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.82
Rot. Bonds3

About (4-methoxyphenyl) adamantane-1-carboxylate

(4-methoxyphenyl) adamantane-1-carboxylate (PubChem CID 532417) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (4-methoxyphenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) adamantane-1-carboxylate
PubChem CID532417
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(4-methoxyphenyl) adamantane-1-carboxylate
SMILESCOc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22O3/c1-20-15-2-4-16(5-3-15)21-17(19)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3
InChIKeyIISGTOWMMIBYLB-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
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-methoxyphenyl) adamantane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) adamantane-1-carboxylate (CID 532417) is (4-methoxyphenyl) adamantane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) adamantane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) adamantane-1-carboxylate is COc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-methoxyphenyl) adamantane-1-carboxylate?
The InChIKey is IISGTOWMMIBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-20-15-2-4-16(5-3-15)21-17(19)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3.
What are the key properties of (4-methoxyphenyl) adamantane-1-carboxylate?
(4-methoxyphenyl) adamantane-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) adamantane-1-carboxylate is sourced from PubChem (CID 532417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).