1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate

C14H20O7 — CID 173266543

IUPAC1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate
SMILESCOCC(C)OOC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H20O7/c1-9(8-16-2)20-21-14(15)10-6-7-11(17-3)13(19-5)12(10)18-4/h6-7,9H,8H2,1-5H3
InChIKeyPAKZWVKQTBHWAC-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.84
Rot. Bonds8

About 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate

1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate (PubChem CID 173266543) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate
PubChem CID173266543
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate
SMILESCOCC(C)OOC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H20O7/c1-9(8-16-2)20-21-14(15)10-6-7-11(17-3)13(19-5)12(10)18-4/h6-7,9H,8H2,1-5H3
InChIKeyPAKZWVKQTBHWAC-UHFFFAOYSA-N
XLogP1.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
propan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267428
octan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267701
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
1-methoxypropan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173267332
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
butan-2-yl 2,5-dimethoxybenzenecarboperoxoate
CID 173265640
butan-2-yl 2,6-dimethoxybenzenecarboperoxoate
CID 173266233
2-(diethylamino)ethyl 2,3,4-trimethoxybenzoate;hydrochloride
CID 54609530

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate?
The IUPAC name of 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate (CID 173266543) is 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate.
What is the SMILES notation for 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate?
The canonical SMILES for 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate is COCC(C)OOC(=O)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate?
The InChIKey is PAKZWVKQTBHWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-9(8-16-2)20-21-14(15)10-6-7-11(17-3)13(19-5)12(10)18-4/h6-7,9H,8H2,1-5H3.
What are the key properties of 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate?
1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate has a molecular weight of 300.31 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).