cyclopropylmethyl 4-formylbenzenecarboperoxoate

C12H12O4 — CID 174758353

IUPACcyclopropylmethyl 4-formylbenzenecarboperoxoate
SMILESO=Cc1ccc(C(=O)OOCC2CC2)cc1
InChIInChI=1S/C12H12O4/c13-7-9-3-5-11(6-4-9)12(14)16-15-8-10-1-2-10/h3-7,10H,1-2,8H2
InChIKeyJJPPYFCALMACCA-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.00
Rot. Bonds5

About cyclopropylmethyl 4-formylbenzenecarboperoxoate

cyclopropylmethyl 4-formylbenzenecarboperoxoate (PubChem CID 174758353) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is cyclopropylmethyl 4-formylbenzenecarboperoxoate.

Molecular Properties

Compound Namecyclopropylmethyl 4-formylbenzenecarboperoxoate
PubChem CID174758353
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namecyclopropylmethyl 4-formylbenzenecarboperoxoate
SMILESO=Cc1ccc(C(=O)OOCC2CC2)cc1
InChIInChI=1S/C12H12O4/c13-7-9-3-5-11(6-4-9)12(14)16-15-8-10-1-2-10/h3-7,10H,1-2,8H2
InChIKeyJJPPYFCALMACCA-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.00
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-[4-(cyclopropylmethoxy)phenyl]benzaldehyde
CID 131887316
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate
CID 154937153
chloro 4-formylbenzoate
CID 54418752
(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate
CID 173267211
ethane;methyl 4-formylbenzoate
CID 91069506
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051
4-(piperidin-4-ylmethoxy)benzaldehyde
CID 154636749
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-formylbenzenecarboperoxoate?
The IUPAC name of cyclopropylmethyl 4-formylbenzenecarboperoxoate (CID 174758353) is cyclopropylmethyl 4-formylbenzenecarboperoxoate.
What is the SMILES notation for cyclopropylmethyl 4-formylbenzenecarboperoxoate?
The canonical SMILES for cyclopropylmethyl 4-formylbenzenecarboperoxoate is O=Cc1ccc(C(=O)OOCC2CC2)cc1.
What is the InChIKey of cyclopropylmethyl 4-formylbenzenecarboperoxoate?
The InChIKey is JJPPYFCALMACCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-7-9-3-5-11(6-4-9)12(14)16-15-8-10-1-2-10/h3-7,10H,1-2,8H2.
What are the key properties of cyclopropylmethyl 4-formylbenzenecarboperoxoate?
cyclopropylmethyl 4-formylbenzenecarboperoxoate has a molecular weight of 220.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-formylbenzenecarboperoxoate is sourced from PubChem (CID 174758353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).