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

C16H28O6 — CID 20770057

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOCOC1CCCCC1C(=O)O
InChIInChI=1S/C16H28O6/c1-4-16(2,3)15(19)21-10-9-20-11-22-13-8-6-5-7-12(13)14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyHRDVBXYSPFFDLK-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.60
Rot. Bonds9

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

2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid (PubChem CID 20770057) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
PubChem CID20770057
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOCOC1CCCCC1C(=O)O
InChIInChI=1S/C16H28O6/c1-4-16(2,3)15(19)21-10-9-20-11-22-13-8-6-5-7-12(13)14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyHRDVBXYSPFFDLK-UHFFFAOYSA-N
XLogP2.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid (CID 20770057) is 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCCOCOC1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is HRDVBXYSPFFDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-4-16(2,3)15(19)21-10-9-20-11-22-13-8-6-5-7-12(13)14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 316.39 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20770057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).