3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid

C12H12O4 — CID 118453560

IUPAC3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid
SMILESC=CCOOC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O4/c1-2-8-15-16-11(12(13)14)9-10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,14)
InChIKeyLVRKTJWHVWNWSD-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.25
Rot. Bonds6

About 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid

3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid (PubChem CID 118453560) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid
PubChem CID118453560
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid
SMILESC=CCOOC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O4/c1-2-8-15-16-11(12(13)14)9-10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,14)
InChIKeyLVRKTJWHVWNWSD-UHFFFAOYSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
2-prop-2-enylperoxybut-2-enedioic acid
CID 173197280
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
[(E)-2-prop-2-enoxyprop-1-enyl]benzene
CID 67861596
2-prop-2-enoxyprop-1-enylbenzene
CID 54107703
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651340
2-(cyclohexylmethoxy)-3-phenylprop-2-enoic acid
CID 54385999
2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid
CID 139651308
2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651429
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid?
The IUPAC name of 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid (CID 118453560) is 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid.
What is the SMILES notation for 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid?
The canonical SMILES for 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid is C=CCOOC(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid?
The InChIKey is LVRKTJWHVWNWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-8-15-16-11(12(13)14)9-10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,14).
What are the key properties of 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid?
3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid is sourced from PubChem (CID 118453560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).