(2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate

C13H16O7 — CID 150848089

IUPAC(2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate
SMILESCCOC(COC(=O)O)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O7/c1-3-17-11(8-18-13(15)16)19-20-12(14)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,16)
InChIKeyKPLCMSCUUKUFNJ-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.14
Rot. Bonds7

About (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate

(2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate (PubChem CID 150848089) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name(2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate
PubChem CID150848089
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name(2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate
SMILESCCOC(COC(=O)O)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O7/c1-3-17-11(8-18-13(15)16)19-20-12(14)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,16)
InChIKeyKPLCMSCUUKUFNJ-UHFFFAOYSA-N
XLogP2.14
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate
CID 11067363
1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874774
(2-ethoxy-2-phenylmethoxyethyl) benzoate
CID 67036825
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl benzoate;toluene
CID 23150750
[2-(2-ethoxyethoxy)-1-(4-propan-2-ylbenzoyl)peroxyethyl] 4-propan-2-ylbenzenecarboperoxoate
CID 173265206

Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate?
The IUPAC name of (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate (CID 150848089) is (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate.
What is the SMILES notation for (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate?
The canonical SMILES for (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate is CCOC(COC(=O)O)OOC(=O)c1ccc(C)cc1.
What is the InChIKey of (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate?
The InChIKey is KPLCMSCUUKUFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-3-17-11(8-18-13(15)16)19-20-12(14)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,16).
What are the key properties of (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate?
(2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate has a molecular weight of 284.26 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-1-ethoxyethyl) 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 150848089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).