4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid

C12H22O3 — CID 166848730

IUPAC4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)COC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-12(2,3)8-15-10-6-4-9(5-7-10)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyCXRQLGHGWAMAPD-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.69
Rot. Bonds3

About 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid

4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid (PubChem CID 166848730) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid
PubChem CID166848730
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)COC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-12(2,3)8-15-10-6-4-9(5-7-10)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyCXRQLGHGWAMAPD-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 114451192
4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 103032588
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
CID 114451014
4-(3-hydroxypropoxy)cyclohexane-1-carboxylic acid
CID 70832253
4-[(E)-3-chloroprop-2-enoxy]cyclohexane-1-carboxylic acid
CID 114451265
4-but-3-enoxycyclohexane-1-carboxylic acid
CID 114451318
methyl 4-(2-hydroxy-2-methylbutoxy)cyclohexane-1-carboxylate
CID 114491375
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
4-(2,3-dichloroprop-2-enoxy)cyclohexane-1-carboxylic acid
CID 104928309
4-trimethylsilyloxycyclohexane-1-carboxylic acid
CID 142719809
cyclohexanecarboxylic acid;2,2-dimethylpropan-1-ol
CID 70579528
cyclopropanecarboxylic acid;hydroiodide
CID 67700319

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid (CID 166848730) is 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid is CC(C)(C)COC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid?
The InChIKey is CXRQLGHGWAMAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-12(2,3)8-15-10-6-4-9(5-7-10)11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid?
4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid has a molecular weight of 214.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166848730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).