1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate

C13H18O4 — CID 173267438

IUPAC1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate
SMILESCOCC(C)OOC(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H18O4/c1-9-5-6-10(2)12(7-9)13(14)17-16-11(3)8-15-4/h5-7,11H,8H2,1-4H3
InChIKeySUGURGJFHMYBRK-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.43
Rot. Bonds5

About 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate

1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate (PubChem CID 173267438) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate
PubChem CID173267438
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate
SMILESCOCC(C)OOC(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H18O4/c1-9-5-6-10(2)12(7-9)13(14)17-16-11(3)8-15-4/h5-7,11H,8H2,1-4H3
InChIKeySUGURGJFHMYBRK-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
1-methoxypropan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173267332
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
1-(2,5-dimethylphenyl)-2-[2-methoxyethyl(methyl)amino]propan-1-one
CID 61427717
iodomethyl 2,5-dimethylbenzoate
CID 23448965
N-(3-amino-4-methoxybutyl)-2,5-dimethylbenzamide
CID 114163030
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
nitroso 2,5-dimethylbenzoate
CID 175399120
1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one
CID 64636016
[2-(benzhydrylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519942
1-(2,5-dimethylphenyl)-2-[2-(3-methoxypropoxy)ethoxy]propan-1-one
CID 103178860
1-[(2R)-1-methoxypropan-2-yl]oxy-2,4-dimethylbenzene
CID 70331927

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate?
The IUPAC name of 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate (CID 173267438) is 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate.
What is the SMILES notation for 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate?
The canonical SMILES for 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate is COCC(C)OOC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate?
The InChIKey is SUGURGJFHMYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-5-6-10(2)12(7-9)13(14)17-16-11(3)8-15-4/h5-7,11H,8H2,1-4H3.
What are the key properties of 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate?
1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate has a molecular weight of 238.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173267438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).