3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H24O7 — CID 59736396

IUPAC3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOCOC1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C16H24O7/c1-4-16(2,3)15(19)21-8-7-20-9-22-13-11-6-5-10(23-11)12(13)14(17)18/h5-6,10-13H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyBQHCKGVBIMPMAO-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.36
Rot. Bonds9

About 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 59736396) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID59736396
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOCOC1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C16H24O7/c1-4-16(2,3)15(19)21-8-7-20-9-22-13-11-6-5-10(23-11)12(13)14(17)18/h5-6,10-13H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyBQHCKGVBIMPMAO-UHFFFAOYSA-N
XLogP1.36
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 59736396) is 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(C)(C)C(=O)OCCOCOC1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BQHCKGVBIMPMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-4-16(2,3)15(19)21-8-7-20-9-22-13-11-6-5-10(23-11)12(13)14(17)18/h5-6,10-13H,4,7-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 59736396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).