(1-Adamantyl)(2-methylphenyl)methanone

C18H22O — CID 62796226

IUPAC1-adamantyl-(2-methylphenyl)methanone
SMILESCC1=CC=CC=C1C(=O)C23CC4CC(C2)CC(C4)C3
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
MW254.40 g/mol
LogP4.60
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 254.40 g/mol. Its IUPAC name is 1-adamantyl-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(1-Adamantyl)(2-methylphenyl)methanone
PubChem CID62796226
Molecular FormulaC18H22O
Molecular Weight254.40 g/mol
Exact Mass254.17
IUPAC Name1-adamantyl-(2-methylphenyl)methanone
SMILESCC1=CC=CC=C1C(=O)C23CC4CC(C2)CC(C4)C3
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
XLogP4.60
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity342

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 54.60
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 CC1=CC=CC=C1C(=O)C23CC4CC(C2)CC(C4)C3.
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 254.40 g/mol, XLogP of 4.60, 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).