(4-formylphenyl) ethaneperoxoate

C9H8O4 — CID 23111518

IUPAC(4-formylphenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(C=O)cc1
InChIInChI=1S/C9H8O4/c1-7(11)12-13-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKeyWMIXOJUNXJZANX-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.36
Rot. Bonds3

About (4-formylphenyl) ethaneperoxoate

(4-formylphenyl) ethaneperoxoate (PubChem CID 23111518) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (4-formylphenyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-formylphenyl) ethaneperoxoate
PubChem CID23111518
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(4-formylphenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(C=O)cc1
InChIInChI=1S/C9H8O4/c1-7(11)12-13-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKeyWMIXOJUNXJZANX-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-3-methylphenyl) ethaneperoxoate
CID 158707388
[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
CID 23199922
CID 53446480
CID 53446480
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate
CID 102174096
(E)-3-(4-formylphenyl)but-2-enoic acid
CID 135376045
(3,4-dihydroxyphenyl) ethaneperoxoate
CID 175845738
[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate
CID 150539883
(3-amino-4-fluorophenyl) ethaneperoxoate
CID 90010453
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
CID 91574061
ethane;4-phosphanyloxybenzaldehyde
CID 91463332

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) ethaneperoxoate?
The IUPAC name of (4-formylphenyl) ethaneperoxoate (CID 23111518) is (4-formylphenyl) ethaneperoxoate.
What is the SMILES notation for (4-formylphenyl) ethaneperoxoate?
The canonical SMILES for (4-formylphenyl) ethaneperoxoate is CC(=O)OOc1ccc(C=O)cc1.
What is the InChIKey of (4-formylphenyl) ethaneperoxoate?
The InChIKey is WMIXOJUNXJZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-7(11)12-13-9-4-2-8(6-10)3-5-9/h2-6H,1H3.
What are the key properties of (4-formylphenyl) ethaneperoxoate?
(4-formylphenyl) ethaneperoxoate has a molecular weight of 180.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) ethaneperoxoate is sourced from PubChem (CID 23111518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).