(4-prop-2-enylphenyl) 2-hydroperoxyacetate

C11H12O4 — CID 88806265

IUPAC(4-prop-2-enylphenyl) 2-hydroperoxyacetate
SMILESC=CCc1ccc(OC(=O)COO)cc1
InChIInChI=1S/C11H12O4/c1-2-3-9-4-6-10(7-5-9)15-11(12)8-14-13/h2,4-7,13H,1,3,8H2
InChIKeyQGIZKMZGPWVNQV-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.81
Rot. Bonds5

About (4-prop-2-enylphenyl) 2-hydroperoxyacetate

(4-prop-2-enylphenyl) 2-hydroperoxyacetate (PubChem CID 88806265) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (4-prop-2-enylphenyl) 2-hydroperoxyacetate.

Molecular Properties

Compound Name(4-prop-2-enylphenyl) 2-hydroperoxyacetate
PubChem CID88806265
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(4-prop-2-enylphenyl) 2-hydroperoxyacetate
SMILESC=CCc1ccc(OC(=O)COO)cc1
InChIInChI=1S/C11H12O4/c1-2-3-9-4-6-10(7-5-9)15-11(12)8-14-13/h2,4-7,13H,1,3,8H2
InChIKeyQGIZKMZGPWVNQV-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

bis(4-prop-2-enylphenyl) (Z)-but-2-enedioate
CID 67944878
oxozinc;1-prop-2-enyl-4-(4-prop-2-enylphenyl)peroxybenzene
CID 174931923
[4-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952
(4-prop-2-enoxyphenyl) 2-methoxyacetate
CID 174369154
4-(4-prop-2-enylphenoxy)phenol
CID 141330239
1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
CID 67848404
1-prop-2-enoxy-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 67815398
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
fluoro 4-prop-2-enylbenzoate
CID 20652812
(4-prop-2-enylphenyl)boronic acid
CID 21186363
[2-acetyloxy-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)phenyl] acetate
CID 23259954
1-(difluoromethoxy)-4-prop-2-enylbenzene
CID 142914126

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylphenyl) 2-hydroperoxyacetate?
The IUPAC name of (4-prop-2-enylphenyl) 2-hydroperoxyacetate (CID 88806265) is (4-prop-2-enylphenyl) 2-hydroperoxyacetate.
What is the SMILES notation for (4-prop-2-enylphenyl) 2-hydroperoxyacetate?
The canonical SMILES for (4-prop-2-enylphenyl) 2-hydroperoxyacetate is C=CCc1ccc(OC(=O)COO)cc1.
What is the InChIKey of (4-prop-2-enylphenyl) 2-hydroperoxyacetate?
The InChIKey is QGIZKMZGPWVNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-3-9-4-6-10(7-5-9)15-11(12)8-14-13/h2,4-7,13H,1,3,8H2.
What are the key properties of (4-prop-2-enylphenyl) 2-hydroperoxyacetate?
(4-prop-2-enylphenyl) 2-hydroperoxyacetate has a molecular weight of 208.21 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylphenyl) 2-hydroperoxyacetate is sourced from PubChem (CID 88806265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).