propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate

C18H20O5 — CID 141039888

IUPACpropan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate
SMILESCOOc1cccc(-c2ccccc2CO)c1C(=O)OC(C)C
InChIInChI=1S/C18H20O5/c1-12(2)22-18(20)17-15(9-6-10-16(17)23-21-3)14-8-5-4-7-13(14)11-19/h4-10,12,19H,11H2,1-3H3
InChIKeySVADFZMGVVQIAG-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.35
Rot. Bonds6

About propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate

propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate (PubChem CID 141039888) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate
PubChem CID141039888
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namepropan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate
SMILESCOOc1cccc(-c2ccccc2CO)c1C(=O)OC(C)C
InChIInChI=1S/C18H20O5/c1-12(2)22-18(20)17-15(9-6-10-16(17)23-21-3)14-8-5-4-7-13(14)11-19/h4-10,12,19H,11H2,1-3H3
InChIKeySVADFZMGVVQIAG-UHFFFAOYSA-N
XLogP3.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate?
The IUPAC name of propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate (CID 141039888) is propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate.
What is the SMILES notation for propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate?
The canonical SMILES for propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate is COOc1cccc(-c2ccccc2CO)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate?
The InChIKey is SVADFZMGVVQIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-12(2)22-18(20)17-15(9-6-10-16(17)23-21-3)14-8-5-4-7-13(14)11-19/h4-10,12,19H,11H2,1-3H3.
What are the key properties of propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate?
propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate has a molecular weight of 316.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate is sourced from PubChem (CID 141039888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).