3-phenylprop-2-enoyloxymethylphosphonic acid

C10H11O5P — CID 123586829

IUPAC3-phenylprop-2-enoyloxymethylphosphonic acid
SMILESO=C(C=Cc1ccccc1)OCP(=O)(O)O
InChIInChI=1S/C10H11O5P/c11-10(15-8-16(12,13)14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)
InChIKeyJMCTWUSESFMIHB-UHFFFAOYSA-N
MW242.17 g/mol
LogP1.38
Rot. Bonds4

About 3-phenylprop-2-enoyloxymethylphosphonic acid

3-phenylprop-2-enoyloxymethylphosphonic acid (PubChem CID 123586829) has the molecular formula C10H11O5P and a molecular weight of 242.17 g/mol. Its IUPAC name is 3-phenylprop-2-enoyloxymethylphosphonic acid.

Molecular Properties

Compound Name3-phenylprop-2-enoyloxymethylphosphonic acid
PubChem CID123586829
Molecular FormulaC10H11O5P
Molecular Weight242.17 g/mol
Exact Mass242.03
IUPAC Name3-phenylprop-2-enoyloxymethylphosphonic acid
SMILESO=C(C=Cc1ccccc1)OCP(=O)(O)O
InChIInChI=1S/C10H11O5P/c11-10(15-8-16(12,13)14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)
InChIKeyJMCTWUSESFMIHB-UHFFFAOYSA-N
XLogP1.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
amino 3-phenylprop-2-enoate
CID 67189797
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enoyloxymethylphosphonic acid?
The IUPAC name of 3-phenylprop-2-enoyloxymethylphosphonic acid (CID 123586829) is 3-phenylprop-2-enoyloxymethylphosphonic acid.
What is the SMILES notation for 3-phenylprop-2-enoyloxymethylphosphonic acid?
The canonical SMILES for 3-phenylprop-2-enoyloxymethylphosphonic acid is O=C(C=Cc1ccccc1)OCP(=O)(O)O.
What is the InChIKey of 3-phenylprop-2-enoyloxymethylphosphonic acid?
The InChIKey is JMCTWUSESFMIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O5P/c11-10(15-8-16(12,13)14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14).
What are the key properties of 3-phenylprop-2-enoyloxymethylphosphonic acid?
3-phenylprop-2-enoyloxymethylphosphonic acid has a molecular weight of 242.17 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enoyloxymethylphosphonic acid is sourced from PubChem (CID 123586829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).