propan-2-yl 2,3-dimethoxybenzenecarboperoxoate

C12H16O5 — CID 173267428

IUPACpropan-2-yl 2,3-dimethoxybenzenecarboperoxoate
SMILESCOc1cccc(C(=O)OOC(C)C)c1OC
InChIInChI=1S/C12H16O5/c1-8(2)16-17-12(13)9-6-5-7-10(14-3)11(9)15-4/h5-8H,1-4H3
InChIKeyHIFSMTAMWPIHRZ-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.20
Rot. Bonds5

About propan-2-yl 2,3-dimethoxybenzenecarboperoxoate

propan-2-yl 2,3-dimethoxybenzenecarboperoxoate (PubChem CID 173267428) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is propan-2-yl 2,3-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namepropan-2-yl 2,3-dimethoxybenzenecarboperoxoate
PubChem CID173267428
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namepropan-2-yl 2,3-dimethoxybenzenecarboperoxoate
SMILESCOc1cccc(C(=O)OOC(C)C)c1OC
InChIInChI=1S/C12H16O5/c1-8(2)16-17-12(13)9-6-5-7-10(14-3)11(9)15-4/h5-8H,1-4H3
InChIKeyHIFSMTAMWPIHRZ-UHFFFAOYSA-N
XLogP2.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

octan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267701
1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266543
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
2,3-dimethoxybenzamide;hydrate
CID 141005510
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528100
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
The IUPAC name of propan-2-yl 2,3-dimethoxybenzenecarboperoxoate (CID 173267428) is propan-2-yl 2,3-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for propan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
The canonical SMILES for propan-2-yl 2,3-dimethoxybenzenecarboperoxoate is COc1cccc(C(=O)OOC(C)C)c1OC.
What is the InChIKey of propan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
The InChIKey is HIFSMTAMWPIHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8(2)16-17-12(13)9-6-5-7-10(14-3)11(9)15-4/h5-8H,1-4H3.
What are the key properties of propan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
propan-2-yl 2,3-dimethoxybenzenecarboperoxoate has a molecular weight of 240.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173267428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).