[3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate

C18H22O6 — CID 20545098

IUPAC[3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(OC(=O)C(C)(C)C)cc(C(=O)C=O)c1
InChIInChI=1S/C18H22O6/c1-17(2,3)15(21)23-12-7-11(14(20)10-19)8-13(9-12)24-16(22)18(4,5)6/h7-10H,1-6H3
InChIKeyMGYRBZSVSUEDMP-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.97
Rot. Bonds4

About [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate

[3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate (PubChem CID 20545098) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate
PubChem CID20545098
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(OC(=O)C(C)(C)C)cc(C(=O)C=O)c1
InChIInChI=1S/C18H22O6/c1-17(2,3)15(21)23-12-7-11(14(20)10-19)8-13(9-12)24-16(22)18(4,5)6/h7-10H,1-6H3
InChIKeyMGYRBZSVSUEDMP-UHFFFAOYSA-N
XLogP2.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate 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-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate (CID 20545098) is [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(OC(=O)C(C)(C)C)cc(C(=O)C=O)c1.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate?
The InChIKey is MGYRBZSVSUEDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-17(2,3)15(21)23-12-7-11(14(20)10-19)8-13(9-12)24-16(22)18(4,5)6/h7-10H,1-6H3.
What are the key properties of [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate?
[3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate has a molecular weight of 334.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 20545098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).