1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone

C19H24O3 — CID 102403256

IUPAC1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O3/c1-21-16-2-4-17(5-3-16)22-12-18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3
InChIKeyBEWJXWJLWMHUAU-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.86
Rot. Bonds5

About 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone

1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone (PubChem CID 102403256) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
PubChem CID102403256
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O3/c1-21-16-2-4-17(5-3-16)22-12-18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3
InChIKeyBEWJXWJLWMHUAU-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone (CID 102403256) is 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone?
The InChIKey is BEWJXWJLWMHUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-21-16-2-4-17(5-3-16)22-12-18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone?
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone has a molecular weight of 300.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 102403256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).