ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate

C13H18O5 — CID 175011291

IUPACethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate
SMILESCCOOC(=O)c1cccc(C)c1OCCOC
InChIInChI=1S/C13H18O5/c1-4-17-18-13(14)11-7-5-6-10(2)12(11)16-9-8-15-3/h5-7H,4,8-9H2,1-3H3
InChIKeyCGMNABBPCSOHCY-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.13
Rot. Bonds7

About ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate

ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate (PubChem CID 175011291) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate.

Molecular Properties

Compound Nameethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate
PubChem CID175011291
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate
SMILESCCOOC(=O)c1cccc(C)c1OCCOC
InChIInChI=1S/C13H18O5/c1-4-17-18-13(14)11-7-5-6-10(2)12(11)16-9-8-15-3/h5-7H,4,8-9H2,1-3H3
InChIKeyCGMNABBPCSOHCY-UHFFFAOYSA-N
XLogP2.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethylbenzene
CID 83057558
1-(2-ethoxy-3-methylphenyl)ethanone
CID 82074964
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
2-(2-methoxyethoxy)-3-methylaniline
CID 115550862
1-chloro-2-(2-methoxyethoxy)-3-methylbenzene
CID 59177618
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
2-heptoxy-3-methylbenzoic acid
CID 54560597
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
propyl naphthalene-1-carboperoxoate
CID 154240919
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate?
The IUPAC name of ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate (CID 175011291) is ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate.
What is the SMILES notation for ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate?
The canonical SMILES for ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate is CCOOC(=O)c1cccc(C)c1OCCOC.
What is the InChIKey of ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate?
The InChIKey is CGMNABBPCSOHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-18-13(14)11-7-5-6-10(2)12(11)16-9-8-15-3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate?
ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate has a molecular weight of 254.28 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate is sourced from PubChem (CID 175011291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).