(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate

C12H15O6P — CID 151945597

IUPAC(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(OP(=O)(O)O)c1CC
InChIInChI=1S/C12H15O6P/c1-4-9-10(17-12(13)8(2)3)6-5-7-11(9)18-19(14,15)16/h5-7H,2,4H2,1,3H3,(H2,14,15,16)
InChIKeyTVOMELNSIXUMQP-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.20
Rot. Bonds5

About (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate

(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate (PubChem CID 151945597) has the molecular formula C12H15O6P and a molecular weight of 286.22 g/mol. Its IUPAC name is (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate
PubChem CID151945597
Molecular FormulaC12H15O6P
Molecular Weight286.22 g/mol
Exact Mass286.06
IUPAC Name(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(OP(=O)(O)O)c1CC
InChIInChI=1S/C12H15O6P/c1-4-9-10(17-12(13)8(2)3)6-5-7-11(9)18-19(14,15)16/h5-7H,2,4H2,1,3H3,(H2,14,15,16)
InChIKeyTVOMELNSIXUMQP-UHFFFAOYSA-N
XLogP2.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-ethyl-3-phosphonooxyphenyl) 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

[3-(2-aminopropan-2-yl)-2-ethylphenyl] 2-methylprop-2-enoate
CID 54145146
[2-[[2-(2-methylprop-2-enoyloxy)phenoxy]-propoxyphosphoryl]oxyphenyl] 2-methylprop-2-enoate
CID 161072702
(10-ethylanthracen-9-yl) 2-methylprop-2-enoate
CID 123636000
(2,3-diethyl-4-methylphenyl) dihydrogen phosphate
CID 154150243
ethyl dihydrogen phosphate;phenyl 2-methylprop-2-enoate
CID 70555588
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
(2,3-diethyl-4-phenylmethoxyphenyl) dihydrogen phosphate
CID 21468984
(2-but-1-enylphenyl) dihydrogen phosphate
CID 66677779
(2-ethyl-3-propan-2-yloxyphenyl) acetate
CID 151326278

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate?
The IUPAC name of (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate (CID 151945597) is (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(OP(=O)(O)O)c1CC.
What is the InChIKey of (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate?
The InChIKey is TVOMELNSIXUMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O6P/c1-4-9-10(17-12(13)8(2)3)6-5-7-11(9)18-19(14,15)16/h5-7H,2,4H2,1,3H3,(H2,14,15,16).
What are the key properties of (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate?
(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate has a molecular weight of 286.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 151945597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).