[2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C22H28O4 — CID 7853657

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H28O4/c1-14-3-15(2)5-19(4-14)25-13-21(24)26-12-20(23)22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3
InChIKeyIXLJFXDMFDXHEJ-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.01
Rot. Bonds6

About [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7853657) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID7853657
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H28O4/c1-14-3-15(2)5-19(4-14)25-13-21(24)26-12-20(23)22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3
InChIKeyIXLJFXDMFDXHEJ-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 7853657) is [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is IXLJFXDMFDXHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-14-3-15(2)5-19(4-14)25-13-21(24)26-12-20(23)22-9-16-6-17(10-22)8-18(7-16)11-22/h3-5,16-18H,6-13H2,1-2H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 356.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7853657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).