1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one

C20H26O — CID 22609679

IUPAC1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one
SMILESCC(=O)CC1(c2ccc(C)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H26O/c1-13-3-5-17(6-4-13)20(12-14(2)21)18-8-15-7-16(10-18)11-19(20)9-15/h3-6,15-16,18-19H,7-12H2,1-2H3
InChIKeyLSSDFNCJSZQMOR-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.67
Rot. Bonds3

About 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one

1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one (PubChem CID 22609679) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one
PubChem CID22609679
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one
SMILESCC(=O)CC1(c2ccc(C)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H26O/c1-13-3-5-17(6-4-13)20(12-14(2)21)18-8-15-7-16(10-18)11-19(20)9-15/h3-6,15-16,18-19H,7-12H2,1-2H3
InChIKeyLSSDFNCJSZQMOR-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(4-methylphenyl)-2-adamantyl]propan-2-ol
CID 22609697
2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid
CID 59337351
2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid
CID 24945239
2-[2-(4-chlorophenyl)-2-adamantyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 138111583
2-[2-(4-chlorophenyl)-2-adamantyl]-N-methylethanethioamide
CID 87778774
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
1-(2-phenyl-2-adamantyl)-3-piperidin-4-ylpropan-2-one
CID 149442606
2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
CID 59337004
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
3,7-dimethyl-3,7-bis(4-methylphenyl)bicyclo[3.3.1]nonane
CID 143365139
[4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 67686099

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one?
The IUPAC name of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one (CID 22609679) is 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one.
What is the SMILES notation for 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one?
The canonical SMILES for 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one is CC(=O)CC1(c2ccc(C)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one?
The InChIKey is LSSDFNCJSZQMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-13-3-5-17(6-4-13)20(12-14(2)21)18-8-15-7-16(10-18)11-19(20)9-15/h3-6,15-16,18-19H,7-12H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one?
1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one has a molecular weight of 282.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one is sourced from PubChem (CID 22609679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).