3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid

C14H24O4 — CID 57291526

IUPAC3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid
SMILESCC(=O)OCC1CCC(C)C(C)(C(=O)O)C1(C)C
InChIInChI=1S/C14H24O4/c1-9-6-7-11(8-18-10(2)15)13(3,4)14(9,5)12(16)17/h9,11H,6-8H2,1-5H3,(H,16,17)
InChIKeyUJOUXTPAPQUHBG-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.71
Rot. Bonds3

About 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid

3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid (PubChem CID 57291526) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid
PubChem CID57291526
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid
SMILESCC(=O)OCC1CCC(C)C(C)(C(=O)O)C1(C)C
InChIInChI=1S/C14H24O4/c1-9-6-7-11(8-18-10(2)15)13(3,4)14(9,5)12(16)17/h9,11H,6-8H2,1-5H3,(H,16,17)
InChIKeyUJOUXTPAPQUHBG-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid (CID 57291526) is 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid is CC(=O)OCC1CCC(C)C(C)(C(=O)O)C1(C)C.
What is the InChIKey of 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid?
The InChIKey is UJOUXTPAPQUHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9-6-7-11(8-18-10(2)15)13(3,4)14(9,5)12(16)17/h9,11H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid?
3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid has a molecular weight of 256.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57291526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).