[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate

C16H22O7 — CID 15098588

IUPAC[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate
SMILESCCOC(c1ccc(OC(C)=O)c(OC)c1)C(C)OOC(C)=O
InChIInChI=1S/C16H22O7/c1-6-20-16(10(2)22-23-12(4)18)13-7-8-14(21-11(3)17)15(9-13)19-5/h7-10,16H,6H2,1-5H3
InChIKeyPHVFNZCZPVWXMC-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.58
Rot. Bonds8

About [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate

[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate (PubChem CID 15098588) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate
PubChem CID15098588
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate
SMILESCCOC(c1ccc(OC(C)=O)c(OC)c1)C(C)OOC(C)=O
InChIInChI=1S/C16H22O7/c1-6-20-16(10(2)22-23-12(4)18)13-7-8-14(21-11(3)17)15(9-13)19-5/h7-10,16H,6H2,1-5H3
InChIKeyPHVFNZCZPVWXMC-UHFFFAOYSA-N
XLogP2.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.58
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
4-(2-ethoxy-1,2-dimethoxyethyl)-1,2-dimethoxybenzene
CID 6424873
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate (CID 15098588) is [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate is CCOC(c1ccc(OC(C)=O)c(OC)c1)C(C)OOC(C)=O.
What is the InChIKey of [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate?
The InChIKey is PHVFNZCZPVWXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-6-20-16(10(2)22-23-12(4)18)13-7-8-14(21-11(3)17)15(9-13)19-5/h7-10,16H,6H2,1-5H3.
What are the key properties of [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate?
[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate has a molecular weight of 326.35 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 15098588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).