[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate

C19H20O6 — CID 158030228

IUPAC[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H20O6/c1-4-19(2,3)18(23)25-14-8-6-13(7-9-14)24-17(22)12-5-10-15(20)16(21)11-12/h5-11,20-21H,4H2,1-3H3
InChIKeyFEJGHFXSRSZDCY-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.66
Rot. Bonds5

About [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate

[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate (PubChem CID 158030228) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
PubChem CID158030228
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H20O6/c1-4-19(2,3)18(23)25-14-8-6-13(7-9-14)24-17(22)12-5-10-15(20)16(21)11-12/h5-11,20-21H,4H2,1-3H3
InChIKeyFEJGHFXSRSZDCY-UHFFFAOYSA-N
XLogP3.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate
CID 129145689
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate?
The IUPAC name of [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate (CID 158030228) is [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate.
What is the SMILES notation for [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate?
The canonical SMILES for [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate is CCC(C)(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate?
The InChIKey is FEJGHFXSRSZDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-4-19(2,3)18(23)25-14-8-6-13(7-9-14)24-17(22)12-5-10-15(20)16(21)11-12/h5-11,20-21H,4H2,1-3H3.
What are the key properties of [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate?
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate has a molecular weight of 344.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate is sourced from PubChem (CID 158030228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).