[2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate

C12H14O4 — CID 154173395

IUPAC[2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate
SMILESC=CC(=O)OOc1ccccc1CC(C)O
InChIInChI=1S/C12H14O4/c1-3-12(14)16-15-11-7-5-4-6-10(11)8-9(2)13/h3-7,9,13H,1,8H2,2H3
InChIKeyJKIUGFVKGHNRFS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.63
Rot. Bonds5

About [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate

[2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate (PubChem CID 154173395) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate.

Molecular Properties

Compound Name[2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate
PubChem CID154173395
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate
SMILESC=CC(=O)OOc1ccccc1CC(C)O
InChIInChI=1S/C12H14O4/c1-3-12(14)16-15-11-7-5-4-6-10(11)8-9(2)13/h3-7,9,13H,1,8H2,2H3
InChIKeyJKIUGFVKGHNRFS-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
1-[2-(hydroxymethoxy)phenyl]propan-2-ol
CID 141136769
1-[2-(2-methylpropoxy)phenyl]propan-2-ol
CID 82161419
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520
(2-hydroxy-3-phenylphenyl) prop-2-eneperoxoate
CID 152730750
[(2-ethylphenoxy)-hydroxyphosphoryl] prop-2-eneperoxoate
CID 23077154
1-(2-hydroxyphenoxy)ethyl prop-2-enoate
CID 18934210
bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate
CID 141450792
2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid
CID 54496250
[2-(methylaminomethyl)phenyl] prop-2-enoate
CID 175008557
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
CID 174996513
CID 174996513

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate?
The IUPAC name of [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate (CID 154173395) is [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate.
What is the SMILES notation for [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate?
The canonical SMILES for [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate is C=CC(=O)OOc1ccccc1CC(C)O.
What is the InChIKey of [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate?
The InChIKey is JKIUGFVKGHNRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-12(14)16-15-11-7-5-4-6-10(11)8-9(2)13/h3-7,9,13H,1,8H2,2H3.
What are the key properties of [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate?
[2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate has a molecular weight of 222.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate is sourced from PubChem (CID 154173395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).