2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate

C16H18O7 — CID 101248297

IUPAC2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)OC(=O)C(C)(C)C)c1
InChIInChI=1S/C16H18O7/c1-9(17)21-12-6-11(7-13(8-12)22-10(2)18)14(19)23-15(20)16(3,4)5/h6-8H,1-5H3
InChIKeySLLYBQCNAHUSET-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.27
Rot. Bonds3

About 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate

2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate (PubChem CID 101248297) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate
PubChem CID101248297
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)OC(=O)C(C)(C)C)c1
InChIInChI=1S/C16H18O7/c1-9(17)21-12-6-11(7-13(8-12)22-10(2)18)14(19)23-15(20)16(3,4)5/h6-8H,1-5H3
InChIKeySLLYBQCNAHUSET-UHFFFAOYSA-N
XLogP2.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate?
The IUPAC name of 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate (CID 101248297) is 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate?
The canonical SMILES for 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)OC(=O)C(C)(C)C)c1.
What is the InChIKey of 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate?
The InChIKey is SLLYBQCNAHUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-9(17)21-12-6-11(7-13(8-12)22-10(2)18)14(19)23-15(20)16(3,4)5/h6-8H,1-5H3.
What are the key properties of 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate?
2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate has a molecular weight of 322.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate is sourced from PubChem (CID 101248297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).