lanthanum;(E)-3-phenylprop-2-eneperoxoic acid

C9H8LaO3 — CID 122589716

IUPAClanthanum;(E)-3-phenylprop-2-eneperoxoic acid
SMILESO=C(/C=C/c1ccccc1)OO.[La]
InChIInChI=1S/C9H8O3.La/c10-9(12-11)7-6-8-4-2-1-3-5-8;/h1-7,11H;/b7-6+;
InChIKeyAFAOMKHRWYTGMJ-UHDJGPCESA-N
MW303.07 g/mol
LogP1.72
Rot. Bonds2

About lanthanum;(E)-3-phenylprop-2-eneperoxoic acid

lanthanum;(E)-3-phenylprop-2-eneperoxoic acid (PubChem CID 122589716) has the molecular formula C9H8LaO3 and a molecular weight of 303.07 g/mol. Its IUPAC name is lanthanum;(E)-3-phenylprop-2-eneperoxoic acid.

Molecular Properties

Compound Namelanthanum;(E)-3-phenylprop-2-eneperoxoic acid
PubChem CID122589716
Molecular FormulaC9H8LaO3
Molecular Weight303.07 g/mol
Exact Mass302.95
IUPAC Namelanthanum;(E)-3-phenylprop-2-eneperoxoic acid
SMILESO=C(/C=C/c1ccccc1)OO.[La]
InChIInChI=1S/C9H8O3.La/c10-9(12-11)7-6-8-4-2-1-3-5-8;/h1-7,11H;/b7-6+;
InChIKeyAFAOMKHRWYTGMJ-UHDJGPCESA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

amino 3-phenylprop-2-enoate
CID 67189797
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
acetyl 3-phenylprop-2-enoate
CID 57206996
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
difluoromethyl 3-phenylprop-2-enoate
CID 175215356

Frequently Asked Questions

What is the IUPAC name of lanthanum;(E)-3-phenylprop-2-eneperoxoic acid?
The IUPAC name of lanthanum;(E)-3-phenylprop-2-eneperoxoic acid (CID 122589716) is lanthanum;(E)-3-phenylprop-2-eneperoxoic acid.
What is the SMILES notation for lanthanum;(E)-3-phenylprop-2-eneperoxoic acid?
The canonical SMILES for lanthanum;(E)-3-phenylprop-2-eneperoxoic acid is O=C(/C=C/c1ccccc1)OO.[La].
What is the InChIKey of lanthanum;(E)-3-phenylprop-2-eneperoxoic acid?
The InChIKey is AFAOMKHRWYTGMJ-UHDJGPCESA-N. The full InChI is InChI=1S/C9H8O3.La/c10-9(12-11)7-6-8-4-2-1-3-5-8;/h1-7,11H;/b7-6+;.
What are the key properties of lanthanum;(E)-3-phenylprop-2-eneperoxoic acid?
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid has a molecular weight of 303.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum;(E)-3-phenylprop-2-eneperoxoic acid is sourced from PubChem (CID 122589716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).