1-adamantyl-(2-methylphenyl)methanone

C18H22O — CID 62796226

IUPAC1-adamantyl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22O/c1-12-4-2-3-5-16(12)17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3
InChIKeyXTNWPDZPDMBIRX-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.39
Rot. Bonds2

About 1-adamantyl-(2-methylphenyl)methanone

1-adamantyl-(2-methylphenyl)methanone (PubChem CID 62796226) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-adamantyl-(2-methylphenyl)methanone.

Molecular Properties

Compound Name1-adamantyl-(2-methylphenyl)methanone
PubChem CID62796226
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-adamantyl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22O/c1-12-4-2-3-5-16(12)17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3
InChIKeyXTNWPDZPDMBIRX-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(2-methylphenyl)methanone?
The IUPAC name of 1-adamantyl-(2-methylphenyl)methanone (CID 62796226) is 1-adamantyl-(2-methylphenyl)methanone.
What is the SMILES notation for 1-adamantyl-(2-methylphenyl)methanone?
The canonical SMILES for 1-adamantyl-(2-methylphenyl)methanone is Cc1ccccc1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(2-methylphenyl)methanone?
The InChIKey is XTNWPDZPDMBIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-12-4-2-3-5-16(12)17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3.
What are the key properties of 1-adamantyl-(2-methylphenyl)methanone?
1-adamantyl-(2-methylphenyl)methanone has a molecular weight of 254.37 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(2-methylphenyl)methanone is sourced from PubChem (CID 62796226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).