ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate

C12H14O7 — CID 21031386

IUPACethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
SMILESCCOOC(=O)c1cc(O)c(C(=O)OCC)cc1O
InChIInChI=1S/C12H14O7/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)19-18-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKeyOANIAHJTYGHFEY-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.38
Rot. Bonds5

About ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate

ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate (PubChem CID 21031386) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
PubChem CID21031386
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Nameethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
SMILESCCOOC(=O)c1cc(O)c(C(=O)OCC)cc1O
InChIInChI=1S/C12H14O7/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)19-18-4-2/h5-6,13-14H,3-4H2,1-2H3
InChIKeyOANIAHJTYGHFEY-UHFFFAOYSA-N
XLogP1.38
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate?
The IUPAC name of ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate (CID 21031386) is ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate.
What is the SMILES notation for ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate?
The canonical SMILES for ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate is CCOOC(=O)c1cc(O)c(C(=O)OCC)cc1O.
What is the InChIKey of ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate?
The InChIKey is OANIAHJTYGHFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)19-18-4-2/h5-6,13-14H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate?
ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate has a molecular weight of 270.24 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate is sourced from PubChem (CID 21031386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).