1-(1-adamantyl)-2-(3-methylphenyl)ethanone

C19H24O — CID 62389784

IUPAC1-(1-adamantyl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24O/c1-13-3-2-4-14(5-13)9-18(20)19-10-15-6-16(11-19)8-17(7-15)12-19/h2-5,15-17H,6-12H2,1H3
InChIKeyXAYSSGKIKHADAE-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.32
Rot. Bonds3

About 1-(1-adamantyl)-2-(3-methylphenyl)ethanone

1-(1-adamantyl)-2-(3-methylphenyl)ethanone (PubChem CID 62389784) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3-methylphenyl)ethanone
PubChem CID62389784
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name1-(1-adamantyl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24O/c1-13-3-2-4-14(5-13)9-18(20)19-10-15-6-16(11-19)8-17(7-15)12-19/h2-5,15-17H,6-12H2,1H3
InChIKeyXAYSSGKIKHADAE-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-aminocyclobutyl)-2-(3-methylphenyl)ethanone
CID 116598493
1-(2-adamantyl)-2-(3-methylphenyl)ethanone
CID 81099593
2-(3-methylphenyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanone
CID 79058182
1-(1-adamantyl)-2-(3-methylphenyl)ethanol
CID 63410870
1-[1-chloro-2-(3-methylphenyl)ethyl]adamantane
CID 63544611
azanium 2-(3-methylphenyl)acetate
CID 141323779
2-(3-methylphenyl)-1-(1-phenylcyclopentyl)ethanone
CID 63410082
1-[1-bromo-2-(3-methylphenyl)ethyl]adamantane
CID 63531598
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(1-adamantyl)-2-(2-chloro-3-fluorophenyl)ethanone
CID 115983489
1-cyclopentylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65138848
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(3-methylphenyl)ethanone (CID 62389784) is 1-(1-adamantyl)-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantyl)-2-(3-methylphenyl)ethanone?
The InChIKey is XAYSSGKIKHADAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O/c1-13-3-2-4-14(5-13)9-18(20)19-10-15-6-16(11-19)8-17(7-15)12-19/h2-5,15-17H,6-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(3-methylphenyl)ethanone?
1-(1-adamantyl)-2-(3-methylphenyl)ethanone has a molecular weight of 268.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 62389784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).