1-(1-adamantyl)-2,2-dimethylbutan-1-one

C16H26O — CID 123820208

IUPAC1-(1-adamantyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O/c1-4-15(2,3)14(17)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,4-10H2,1-3H3
InChIKeyMEMGBSQXWUOOHA-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.21
Rot. Bonds3

About 1-(1-adamantyl)-2,2-dimethylbutan-1-one

1-(1-adamantyl)-2,2-dimethylbutan-1-one (PubChem CID 123820208) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2,2-dimethylbutan-1-one
PubChem CID123820208
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-(1-adamantyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O/c1-4-15(2,3)14(17)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,4-10H2,1-3H3
InChIKeyMEMGBSQXWUOOHA-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one
CID 138498592
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one
CID 20721983
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide
CID 54787722
2-methylbutan-2-yl N-(1-adamantyl)-N-(2-methylbutan-2-yloxycarbonyl)carbamate
CID 67186562
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
1-(1-adamantyl)pentan-1-one
CID 526927
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(1-adamantyl)-2,2-dimethylbutan-1-one (CID 123820208) is 1-(1-adamantyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2,2-dimethylbutan-1-one?
The InChIKey is MEMGBSQXWUOOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-4-15(2,3)14(17)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2,2-dimethylbutan-1-one?
1-(1-adamantyl)-2,2-dimethylbutan-1-one has a molecular weight of 234.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 123820208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).