2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid

C12H12O6 — CID 87791629

IUPAC2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid
SMILESCOc1ccc(C=CC(=O)OOCC(=O)O)cc1
InChIInChI=1S/C12H12O6/c1-16-10-5-2-9(3-6-10)4-7-12(15)18-17-8-11(13)14/h2-7H,8H2,1H3,(H,13,14)
InChIKeyMUQZRSREEGAVSN-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.27
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid

2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid (PubChem CID 87791629) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid
PubChem CID87791629
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid
SMILESCOc1ccc(C=CC(=O)OOCC(=O)O)cc1
InChIInChI=1S/C12H12O6/c1-16-10-5-2-9(3-6-10)4-7-12(15)18-17-8-11(13)14/h2-7H,8H2,1H3,(H,13,14)
InChIKeyMUQZRSREEGAVSN-UHFFFAOYSA-N
XLogP1.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.27
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'}

Analyze 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid 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

methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid (CID 87791629) is 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid is COc1ccc(C=CC(=O)OOCC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid?
The InChIKey is MUQZRSREEGAVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-10-5-2-9(3-6-10)4-7-12(15)18-17-8-11(13)14/h2-7H,8H2,1H3,(H,13,14).
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid?
2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid has a molecular weight of 252.22 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid is sourced from PubChem (CID 87791629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).