(4-formyl-3-methylphenyl) ethaneperoxoate

C10H10O4 — CID 158707388

IUPAC(4-formyl-3-methylphenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(C=O)c(C)c1
InChIInChI=1S/C10H10O4/c1-7-5-10(14-13-8(2)12)4-3-9(7)6-11/h3-6H,1-2H3
InChIKeyIIHAHUMOKSOFAY-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.66
Rot. Bonds3

About (4-formyl-3-methylphenyl) ethaneperoxoate

(4-formyl-3-methylphenyl) ethaneperoxoate (PubChem CID 158707388) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (4-formyl-3-methylphenyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-formyl-3-methylphenyl) ethaneperoxoate
PubChem CID158707388
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(4-formyl-3-methylphenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(C=O)c(C)c1
InChIInChI=1S/C10H10O4/c1-7-5-10(14-13-8(2)12)4-3-9(7)6-11/h3-6H,1-2H3
InChIKeyIIHAHUMOKSOFAY-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.66
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-formylphenyl) ethaneperoxoate
CID 23111518
N-[2-(4-formyl-3-methylphenoxy)phenyl]acetamide
CID 62134240
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
5-acetyloxy-2-formylbenzoic acid
CID 23035901
2-methyl-4-prop-2-ynoxybenzaldehyde
CID 79119365
2-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 79118702
4-(4-ethylphenoxy)-2-methylbenzaldehyde
CID 63534458
N-ethyl-4-(4-formyl-3-methylphenoxy)butanamide
CID 59122301
4-(6-bromonaphthalen-2-yl)oxy-2-methylbenzaldehyde
CID 63535814
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
4-(3-bromophenoxy)-2-methylbenzaldehyde
CID 62136616

Frequently Asked Questions

What is the IUPAC name of (4-formyl-3-methylphenyl) ethaneperoxoate?
The IUPAC name of (4-formyl-3-methylphenyl) ethaneperoxoate (CID 158707388) is (4-formyl-3-methylphenyl) ethaneperoxoate.
What is the SMILES notation for (4-formyl-3-methylphenyl) ethaneperoxoate?
The canonical SMILES for (4-formyl-3-methylphenyl) ethaneperoxoate is CC(=O)OOc1ccc(C=O)c(C)c1.
What is the InChIKey of (4-formyl-3-methylphenyl) ethaneperoxoate?
The InChIKey is IIHAHUMOKSOFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-7-5-10(14-13-8(2)12)4-3-9(7)6-11/h3-6H,1-2H3.
What are the key properties of (4-formyl-3-methylphenyl) ethaneperoxoate?
(4-formyl-3-methylphenyl) ethaneperoxoate has a molecular weight of 194.19 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3-methylphenyl) ethaneperoxoate is sourced from PubChem (CID 158707388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).