prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate

C19H25O5P — CID 131880994

IUPACprop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate
SMILESC=CCOC(=O)CCP(=O)(CC(C)C(=O)OCC=C)c1ccccc1
InChIInChI=1S/C19H25O5P/c1-4-12-23-18(20)11-14-25(22,17-9-7-6-8-10-17)15-16(3)19(21)24-13-5-2/h4-10,16H,1-2,11-15H2,3H3
InChIKeyZJXGWQAWLGAUEF-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.16
Rot. Bonds11

About prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate

prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate (PubChem CID 131880994) has the molecular formula C19H25O5P and a molecular weight of 364.38 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate
PubChem CID131880994
Molecular FormulaC19H25O5P
Molecular Weight364.38 g/mol
Exact Mass364.14
IUPAC Nameprop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate
SMILESC=CCOC(=O)CCP(=O)(CC(C)C(=O)OCC=C)c1ccccc1
InChIInChI=1S/C19H25O5P/c1-4-12-23-18(20)11-14-25(22,17-9-7-6-8-10-17)15-16(3)19(21)24-13-5-2/h4-10,16H,1-2,11-15H2,3H3
InChIKeyZJXGWQAWLGAUEF-UHFFFAOYSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-3-prop-2-enoxypropyl)-phenylphosphinic acid
CID 58971179
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
prop-2-enyl 2-benzamidopropanoate
CID 2910482
tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 11348180
prop-2-enyl (3S)-3-benzamido-4-methylpentanoate
CID 101384499
prop-2-enyl 2-(triphenyl-lambda5-phosphanylidene)acetate
CID 3653816
4-diphenylphosphorylpent-1-en-3-one
CID 162717312
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
[(3-methyl-2-prop-2-enoxybut-2-enyl)-phenylphosphoryl]benzene
CID 15697074
5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate
CID 70400731
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate?
The IUPAC name of prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate (CID 131880994) is prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate.
What is the SMILES notation for prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate?
The canonical SMILES for prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate is C=CCOC(=O)CCP(=O)(CC(C)C(=O)OCC=C)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate?
The InChIKey is ZJXGWQAWLGAUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O5P/c1-4-12-23-18(20)11-14-25(22,17-9-7-6-8-10-17)15-16(3)19(21)24-13-5-2/h4-10,16H,1-2,11-15H2,3H3.
What are the key properties of prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate?
prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate has a molecular weight of 364.38 g/mol, XLogP of 3.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methyl-3-[(3-oxo-3-prop-2-enoxypropyl)-phenylphosphoryl]propanoate is sourced from PubChem (CID 131880994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).