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

C18H21IO — CID 79988152

IUPAC2-(1-adamantyl)-1-(4-iodophenyl)ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1ccc(I)cc1
InChIInChI=1S/C18H21IO/c19-16-3-1-15(2-4-16)17(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2
InChIKeyLSRFOASKEAOZHN-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.08
Rot. Bonds3

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

2-(1-adamantyl)-1-(4-iodophenyl)ethanone (PubChem CID 79988152) has the molecular formula C18H21IO and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(4-iodophenyl)ethanone
PubChem CID79988152
Molecular FormulaC18H21IO
Molecular Weight380.27 g/mol
Exact Mass380.06
IUPAC Name2-(1-adamantyl)-1-(4-iodophenyl)ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1ccc(I)cc1
InChIInChI=1S/C18H21IO/c19-16-3-1-15(2-4-16)17(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2
InChIKeyLSRFOASKEAOZHN-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-(1-adamantyl)-1-(4-iodophenyl)ethanone (CID 79988152) is 2-(1-adamantyl)-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-(4-iodophenyl)ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)c1ccc(I)cc1.
What is the InChIKey of 2-(1-adamantyl)-1-(4-iodophenyl)ethanone?
The InChIKey is LSRFOASKEAOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO/c19-16-3-1-15(2-4-16)17(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2.
What are the key properties of 2-(1-adamantyl)-1-(4-iodophenyl)ethanone?
2-(1-adamantyl)-1-(4-iodophenyl)ethanone has a molecular weight of 380.27 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 79988152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).