1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid

C12H20O3 — CID 58728065

IUPAC1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C12H20O3/c1-11(2,3)9(13)12(10(14)15)7-5-4-6-8-12/h4-8H2,1-3H3,(H,14,15)
InChIKeyCISRJXBJUYSKPE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds2

About 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid

1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid (PubChem CID 58728065) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid
PubChem CID58728065
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C12H20O3/c1-11(2,3)9(13)12(10(14)15)7-5-4-6-8-12/h4-8H2,1-3H3,(H,14,15)
InChIKeyCISRJXBJUYSKPE-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropanoyl)cyclopentane-1-carboxylic acid
CID 170443189
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
cyclopentane-1,1-dicarboxylic acid;dihydrobromide
CID 90449229
1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
CID 20575445
cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid
CID 175916236
CID 69418768
CID 69418768

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid (CID 58728065) is 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid is CC(C)(C)C(=O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid?
The InChIKey is CISRJXBJUYSKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,3)9(13)12(10(14)15)7-5-4-6-8-12/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid?
1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58728065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).