2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid

C11H10O6 — CID 173209680

IUPAC2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=C(C(=O)O)C(=O)OO)cc1
InChIInChI=1S/C11H10O6/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)17-15/h2-6,15H,1H3,(H,12,13)
InChIKeyQZHPLENKHOJYRP-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.18
Rot. Bonds4

About 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid

2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 173209680) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID173209680
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=C(C(=O)O)C(=O)OO)cc1
InChIInChI=1S/C11H10O6/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)17-15/h2-6,15H,1H3,(H,12,13)
InChIKeyQZHPLENKHOJYRP-UHFFFAOYSA-N
XLogP1.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic 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

2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 11091687
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628

Frequently Asked Questions

What is the IUPAC name of 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid (CID 173209680) is 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(C=C(C(=O)O)C(=O)OO)cc1.
What is the InChIKey of 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is QZHPLENKHOJYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)17-15/h2-6,15H,1H3,(H,12,13).
What are the key properties of 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid?
2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 238.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 173209680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).