dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate

C13H17O5P — CID 67626799

IUPACdimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate
SMILESCOP(=O)(OC)OC(=O)/C(C)=C(/C)c1ccccc1
InChIInChI=1S/C13H17O5P/c1-10(12-8-6-5-7-9-12)11(2)13(14)18-19(15,16-3)17-4/h5-9H,1-4H3/b11-10-
InChIKeyYNUGOOVZZBBZNU-KHPPLWFESA-N
MW284.25 g/mol
LogP3.42
Rot. Bonds5

About dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate

dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate (PubChem CID 67626799) has the molecular formula C13H17O5P and a molecular weight of 284.25 g/mol. Its IUPAC name is dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate.

Molecular Properties

Compound Namedimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate
PubChem CID67626799
Molecular FormulaC13H17O5P
Molecular Weight284.25 g/mol
Exact Mass284.08
IUPAC Namedimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate
SMILESCOP(=O)(OC)OC(=O)/C(C)=C(/C)c1ccccc1
InChIInChI=1S/C13H17O5P/c1-10(12-8-6-5-7-9-12)11(2)13(14)18-19(15,16-3)17-4/h5-9H,1-4H3/b11-10-
InChIKeyYNUGOOVZZBBZNU-KHPPLWFESA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495
dimethyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 132992304
dimethoxyphosphoryl 2-phenoxyacetate
CID 151330688
methyl (Z)-3-phenyl-2-propan-2-ylbut-2-enoate
CID 138976651
dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate
CID 54215799
[hydroxy(2-hydroxyethoxy)phosphoryl] 2-methyl-3,3-diphenylprop-2-enoate
CID 174504709
2-dimethoxyphosphorylethyl benzoate
CID 174516392
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
CID 102180491
1-[methoxy(methyl)phosphoryl]prop-1-en-2-ylbenzene
CID 165353405
3-methoxy-2-methyl-3-phenylprop-2-enoic acid
CID 57324055
[1-(2-methoxyphenyl)-2-oxo-2-phenylethyl] dimethyl phosphate
CID 46198272

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate?
The IUPAC name of dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate (CID 67626799) is dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate.
What is the SMILES notation for dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate?
The canonical SMILES for dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate is COP(=O)(OC)OC(=O)/C(C)=C(/C)c1ccccc1.
What is the InChIKey of dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate?
The InChIKey is YNUGOOVZZBBZNU-KHPPLWFESA-N. The full InChI is InChI=1S/C13H17O5P/c1-10(12-8-6-5-7-9-12)11(2)13(14)18-19(15,16-3)17-4/h5-9H,1-4H3/b11-10-.
What are the key properties of dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate?
dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate has a molecular weight of 284.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate is sourced from PubChem (CID 67626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).