propyl 2-methylperoxycarbonylbenzoate

C12H14O5 — CID 151434775

IUPACpropyl 2-methylperoxycarbonylbenzoate
SMILESCCCOC(=O)c1ccccc1C(=O)OOC
InChIInChI=1S/C12H14O5/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2/h4-7H,3,8H2,1-2H3
InChIKeyPDGNKFRLHMFCHV-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.97
Rot. Bonds5

About propyl 2-methylperoxycarbonylbenzoate

propyl 2-methylperoxycarbonylbenzoate (PubChem CID 151434775) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is propyl 2-methylperoxycarbonylbenzoate.

Molecular Properties

Compound Namepropyl 2-methylperoxycarbonylbenzoate
PubChem CID151434775
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namepropyl 2-methylperoxycarbonylbenzoate
SMILESCCCOC(=O)c1ccccc1C(=O)OOC
InChIInChI=1S/C12H14O5/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2/h4-7H,3,8H2,1-2H3
InChIKeyPDGNKFRLHMFCHV-UHFFFAOYSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.97
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

1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
CID 174844226
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
propyl 2-methylbenzoate
CID 23432654
dibutyl benzene-1,2-dicarboxylate
CID 69108201
propyl 2-(methoxymethyl)benzoate
CID 78862382
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethane;propyl 2-bromobenzoate
CID 90697369
2-O-(2-methylprop-1-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 150056408
2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423572
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of propyl 2-methylperoxycarbonylbenzoate?
The IUPAC name of propyl 2-methylperoxycarbonylbenzoate (CID 151434775) is propyl 2-methylperoxycarbonylbenzoate.
What is the SMILES notation for propyl 2-methylperoxycarbonylbenzoate?
The canonical SMILES for propyl 2-methylperoxycarbonylbenzoate is CCCOC(=O)c1ccccc1C(=O)OOC.
What is the InChIKey of propyl 2-methylperoxycarbonylbenzoate?
The InChIKey is PDGNKFRLHMFCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-8-16-11(13)9-6-4-5-7-10(9)12(14)17-15-2/h4-7H,3,8H2,1-2H3.
What are the key properties of propyl 2-methylperoxycarbonylbenzoate?
propyl 2-methylperoxycarbonylbenzoate has a molecular weight of 238.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methylperoxycarbonylbenzoate is sourced from PubChem (CID 151434775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).