2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one

C19H32O — CID 20721983

IUPAC2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one
SMILESCCC(C)(C)C(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H32O/c1-7-15(2,3)14(20)19-11-16(4)8-17(5,12-19)10-18(6,9-16)13-19/h7-13H2,1-6H3
InChIKeyORQZQACWZKDYCJ-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.38
Rot. Bonds3

About 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one

2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one (PubChem CID 20721983) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one
PubChem CID20721983
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one
SMILESCCC(C)(C)C(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H32O/c1-7-15(2,3)14(20)19-11-16(4)8-17(5,12-19)10-18(6,9-16)13-19/h7-13H2,1-6H3
InChIKeyORQZQACWZKDYCJ-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one
CID 138498592
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
3,3,5,5-tetramethylheptan-4-one
CID 18520351
5,7-dimethyladamantane-1,3-dicarbohydrazide
CID 4171850
methane;methyl 2,2-dimethylbutanoate
CID 161256043
2,2-dimethylbutanoic acid;methane
CID 159782886
2-(3,5-dimethyl-7-propanoyl-1-adamantyl)acetamide
CID 155338644
3,5,7-trimethyl-N-prop-2-enyladamantane-1-carboxamide
CID 2885888
(1,2,5-trimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484080
(1-chloro-2,2,4,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 122606109
(E)-5,5-dimethylhept-2-en-4-one
CID 88902655

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one (CID 20721983) is 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one is CCC(C)(C)C(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one?
The InChIKey is ORQZQACWZKDYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-7-15(2,3)14(20)19-11-16(4)8-17(5,12-19)10-18(6,9-16)13-19/h7-13H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one?
2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one has a molecular weight of 276.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one is sourced from PubChem (CID 20721983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).