methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate

C19H18O5 — CID 11727127

IUPACmethyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate
SMILESCOC(=O)/C=C1/C(C)(c2ccccc2)OC1(OO)c1ccccc1
InChIInChI=1S/C19H18O5/c1-18(14-9-5-3-6-10-14)16(13-17(20)22-2)19(23-18,24-21)15-11-7-4-8-12-15/h3-13,21H,1-2H3/b16-13-
InChIKeyOUDJLNUALOTFHT-SSZFMOIBSA-N
MW326.35 g/mol
LogP3.37
Rot. Bonds4

About methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate

methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate (PubChem CID 11727127) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate
PubChem CID11727127
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namemethyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate
SMILESCOC(=O)/C=C1/C(C)(c2ccccc2)OC1(OO)c1ccccc1
InChIInChI=1S/C19H18O5/c1-18(14-9-5-3-6-10-14)16(13-17(20)22-2)19(23-18,24-21)15-11-7-4-8-12-15/h3-13,21H,1-2H3/b16-13-
InChIKeyOUDJLNUALOTFHT-SSZFMOIBSA-N
XLogP3.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate (CID 11727127) is methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate is COC(=O)/C=C1/C(C)(c2ccccc2)OC1(OO)c1ccccc1.
What is the InChIKey of methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate?
The InChIKey is OUDJLNUALOTFHT-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H18O5/c1-18(14-9-5-3-6-10-14)16(13-17(20)22-2)19(23-18,24-21)15-11-7-4-8-12-15/h3-13,21H,1-2H3/b16-13-.
What are the key properties of methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate?
methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate has a molecular weight of 326.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate is sourced from PubChem (CID 11727127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).