4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate

C21H19O8- — CID 22561503

IUPAC4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
SMILESCC(C)(COC(=O)c1ccc(C(=O)[O-])cc1)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20O8/c1-21(2,11-28-19(26)15-7-3-13(4-8-15)17(22)23)12-29-20(27)16-9-5-14(6-10-16)18(24)25/h3-10H,11-12H2,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyLUEBEGRNTOCGEE-UHFFFAOYSA-M
MW399.38 g/mol
LogP1.79
Rot. Bonds8

About 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate

4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate (PubChem CID 22561503) has the molecular formula C21H19O8- and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate.

Molecular Properties

Compound Name4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
PubChem CID22561503
Molecular FormulaC21H19O8-
Molecular Weight399.38 g/mol
Exact Mass399.11
IUPAC Name4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
SMILESCC(C)(COC(=O)c1ccc(C(=O)[O-])cc1)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20O8/c1-21(2,11-28-19(26)15-7-3-13(4-8-15)17(22)23)12-29-20(27)16-9-5-14(6-10-16)18(24)25/h3-10H,11-12H2,1-2H3,(H,22,23)(H,24,25)/p-1
InChIKeyLUEBEGRNTOCGEE-UHFFFAOYSA-M
XLogP1.79
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate
CID 20654498
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2,2,4-trimethylpentyl benzoate
CID 146500869
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
CID 22286643

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate?
The IUPAC name of 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate (CID 22561503) is 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate.
What is the SMILES notation for 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate?
The canonical SMILES for 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate is CC(C)(COC(=O)c1ccc(C(=O)[O-])cc1)COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate?
The InChIKey is LUEBEGRNTOCGEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20O8/c1-21(2,11-28-19(26)15-7-3-13(4-8-15)17(22)23)12-29-20(27)16-9-5-14(6-10-16)18(24)25/h3-10H,11-12H2,1-2H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate?
4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate has a molecular weight of 399.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate is sourced from PubChem (CID 22561503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).