methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate

C13H17O4P — CID 118603699

IUPACmethyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(OP(C)(C)=O)cc1
InChIInChI=1S/C13H17O4P/c1-10(13(14)16-2)9-11-5-7-12(8-6-11)17-18(3,4)15/h5-9H,1-4H3/b10-9+
InChIKeyVOPQYUSHWBUNQL-MDZDMXLPSA-N
MW268.25 g/mol
LogP3.18
Rot. Bonds4

About methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate

methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate (PubChem CID 118603699) has the molecular formula C13H17O4P and a molecular weight of 268.25 g/mol. Its IUPAC name is methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate
PubChem CID118603699
Molecular FormulaC13H17O4P
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Namemethyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(OP(C)(C)=O)cc1
InChIInChI=1S/C13H17O4P/c1-10(13(14)16-2)9-11-5-7-12(8-6-11)17-18(3,4)15/h5-9H,1-4H3/b10-9+
InChIKeyVOPQYUSHWBUNQL-MDZDMXLPSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
methyl (E)-3-[4-(4-hydrazinyl-4-oxobutoxy)phenyl]-2-methylprop-2-enoate
CID 71148683
prop-2-enyl (E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 131745000
methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate
CID 91295252
methyl (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 139609247
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
(4-aminophenyl) (E)-3-[4-(4-aminophenyl)phenyl]-2-methylprop-2-enoate
CID 145084883
[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid
CID 175548515
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate (CID 118603699) is methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1ccc(OP(C)(C)=O)cc1.
What is the InChIKey of methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate?
The InChIKey is VOPQYUSHWBUNQL-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17O4P/c1-10(13(14)16-2)9-11-5-7-12(8-6-11)17-18(3,4)15/h5-9H,1-4H3/b10-9+.
What are the key properties of methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate?
methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate has a molecular weight of 268.25 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 118603699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).