2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid

C17H22O6 — CID 67574318

IUPAC2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
SMILESCC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H22O6/c1-16(2,3)14(20)22-10-8-7-9-11(12(10)13(18)19)23-15(21)17(4,5)6/h7-9H,1-6H3,(H,18,19)
InChIKeyBRZLYCCKVAZNQR-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.29
Rot. Bonds3

About 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid

2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid (PubChem CID 67574318) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid.

Molecular Properties

Compound Name2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
PubChem CID67574318
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
SMILESCC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H22O6/c1-16(2,3)14(20)22-10-8-7-9-11(12(10)13(18)19)23-15(21)17(4,5)6/h7-9H,1-6H3,(H,18,19)
InChIKeyBRZLYCCKVAZNQR-UHFFFAOYSA-N
XLogP3.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diacetyloxybenzoic acid
CID 10007406
2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
CID 174868761
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate
CID 89353927
(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate
CID 142729394
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
2-carboxyoxy-6-hydroxybenzoic acid
CID 18430416
tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
2-acetyloxy-6-nitrooxybenzoic acid
CID 174409758

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid?
The IUPAC name of 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid (CID 67574318) is 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid.
What is the SMILES notation for 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid?
The canonical SMILES for 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid is CC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1C(=O)O.
What is the InChIKey of 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid?
The InChIKey is BRZLYCCKVAZNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-16(2,3)14(20)22-10-8-7-9-11(12(10)13(18)19)23-15(21)17(4,5)6/h7-9H,1-6H3,(H,18,19).
What are the key properties of 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid?
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid is sourced from PubChem (CID 67574318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).