4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid

C14H24O4 — CID 122675610

IUPAC4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)C(C)(C)C)CCC(C(=O)O)CC1
InChIInChI=1S/C14H24O4/c1-13(2,3)12(17)14(9-18-4)7-5-10(6-8-14)11(15)16/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyXQEHMYNIDHCZJI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.51
Rot. Bonds4

About 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid

4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 122675610) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID122675610
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)C(C)(C)C)CCC(C(=O)O)CC1
InChIInChI=1S/C14H24O4/c1-13(2,3)12(17)14(9-18-4)7-5-10(6-8-14)11(15)16/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyXQEHMYNIDHCZJI-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid (CID 122675610) is 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid is COCC1(C(=O)C(C)(C)C)CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is XQEHMYNIDHCZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)12(17)14(9-18-4)7-5-10(6-8-14)11(15)16/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid?
4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-4-(methoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122675610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).