(3,4-dihydroxyphenyl) ethaneperoxoate

C8H8O5 — CID 175845738

IUPAC(3,4-dihydroxyphenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(O)c(O)c1
InChIInChI=1S/C8H8O5/c1-5(9)12-13-6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
InChIKeyVVTQGKSKANNNPD-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.95
Rot. Bonds2

About (3,4-dihydroxyphenyl) ethaneperoxoate

(3,4-dihydroxyphenyl) ethaneperoxoate (PubChem CID 175845738) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl) ethaneperoxoate.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl) ethaneperoxoate
PubChem CID175845738
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name(3,4-dihydroxyphenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(O)c(O)c1
InChIInChI=1S/C8H8O5/c1-5(9)12-13-6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
InChIKeyVVTQGKSKANNNPD-UHFFFAOYSA-N
XLogP0.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-fluorophenyl) ethaneperoxoate
CID 90010453
(4-formyl-3-methylphenyl) ethaneperoxoate
CID 158707388
CID 53446480
CID 53446480
(4-nitrophenyl) ethaneperoxoate
CID 14923215
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate
CID 150539883
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate
CID 174948815
ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
CID 91574061
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
CID 159183845

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl) ethaneperoxoate?
The IUPAC name of (3,4-dihydroxyphenyl) ethaneperoxoate (CID 175845738) is (3,4-dihydroxyphenyl) ethaneperoxoate.
What is the SMILES notation for (3,4-dihydroxyphenyl) ethaneperoxoate?
The canonical SMILES for (3,4-dihydroxyphenyl) ethaneperoxoate is CC(=O)OOc1ccc(O)c(O)c1.
What is the InChIKey of (3,4-dihydroxyphenyl) ethaneperoxoate?
The InChIKey is VVTQGKSKANNNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-5(9)12-13-6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3.
What are the key properties of (3,4-dihydroxyphenyl) ethaneperoxoate?
(3,4-dihydroxyphenyl) ethaneperoxoate has a molecular weight of 184.15 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl) ethaneperoxoate is sourced from PubChem (CID 175845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).