2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid

C15H24O5 — CID 134463632

IUPAC2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H24O5/c1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyLXXWMHKSIVAIAC-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.43
Rot. Bonds6

About 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid

2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid (PubChem CID 134463632) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid
PubChem CID134463632
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H24O5/c1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)
InChIKeyLXXWMHKSIVAIAC-UHFFFAOYSA-N
XLogP2.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid
CID 59815567
2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
CID 20770057
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 23541532
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 91558006
2-[(2-amino-2-methylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 79811925
2-(2-methylbutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 82239692
2-(2-methylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43529282
2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
CID 118009031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid (CID 134463632) is 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid?
The InChIKey is LXXWMHKSIVAIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid?
2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134463632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).