3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid

C17H26O3 — CID 58363830

IUPAC3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-4-15(2,3)13(18)16-6-11-5-12(7-16)9-17(8-11,10-16)14(19)20/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeyGAAPVKOSQPUATK-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.66
Rot. Bonds4

About 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid

3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid (PubChem CID 58363830) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
PubChem CID58363830
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-4-15(2,3)13(18)16-6-11-5-12(7-16)9-17(8-11,10-16)14(19)20/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeyGAAPVKOSQPUATK-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid
CID 20761298
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one
CID 138498592
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one
CID 20721983
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
acetic acid;adamantane-1-carboxylic acid
CID 67530595
3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
CID 159939925
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid (CID 58363830) is 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid is CCC(C)(C)C(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid?
The InChIKey is GAAPVKOSQPUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-15(2,3)13(18)16-6-11-5-12(7-16)9-17(8-11,10-16)14(19)20/h11-12H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid?
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid has a molecular weight of 278.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 58363830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).