2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate

C13H18O4 — CID 173267302

IUPAC2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate
SMILESCCOCCOOC(=O)c1c(C)cccc1C
InChIInChI=1S/C13H18O4/c1-4-15-8-9-16-17-13(14)12-10(2)6-5-7-11(12)3/h5-7H,4,8-9H2,1-3H3
InChIKeyMFSDIZXKDWGXDF-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.43
Rot. Bonds6

About 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate

2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate (PubChem CID 173267302) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate
PubChem CID173267302
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate
SMILESCCOCCOOC(=O)c1c(C)cccc1C
InChIInChI=1S/C13H18O4/c1-4-15-8-9-16-17-13(14)12-10(2)6-5-7-11(12)3/h5-7H,4,8-9H2,1-3H3
InChIKeyMFSDIZXKDWGXDF-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,6-dimethylbenzoate
CID 520807
2-ethoxyethyl 4-phenylbenzenecarboperoxoate
CID 173267525
2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
CID 173265434
(2,6-dimethylphenyl)-[4-(2-ethoxyethoxy)phenyl]phosphanylmethanone
CID 70015731
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
cyclopentyl 2,6-dimethylbenzenecarboperoxoate
CID 173265603
ethyl 2-(2-methoxyethoxy)-3-methylbenzenecarboperoxoate
CID 175011291
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate?
The IUPAC name of 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate (CID 173267302) is 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate?
The canonical SMILES for 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate is CCOCCOOC(=O)c1c(C)cccc1C.
What is the InChIKey of 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate?
The InChIKey is MFSDIZXKDWGXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-15-8-9-16-17-13(14)12-10(2)6-5-7-11(12)3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate?
2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate has a molecular weight of 238.28 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173267302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).