3-diethoxyphosphoryl-2-methylprop-2-enoic acid

C8H15O5P — CID 71398288

IUPAC3-diethoxyphosphoryl-2-methylprop-2-enoic acid
SMILESCCOP(=O)(C=C(C)C(=O)O)OCC
InChIInChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)6-7(3)8(9)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyLJJXUYYNJQQYEP-UHFFFAOYSA-N
MW222.18 g/mol
LogP2.24
Rot. Bonds6

About 3-diethoxyphosphoryl-2-methylprop-2-enoic acid

3-diethoxyphosphoryl-2-methylprop-2-enoic acid (PubChem CID 71398288) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2-methylprop-2-enoic acid
PubChem CID71398288
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Name3-diethoxyphosphoryl-2-methylprop-2-enoic acid
SMILESCCOP(=O)(C=C(C)C(=O)O)OCC
InChIInChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)6-7(3)8(9)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyLJJXUYYNJQQYEP-UHFFFAOYSA-N
XLogP2.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-1,2-bis(diethoxyphosphoryl)prop-1-ene
CID 14294563
2-diethoxyphosphoryl-1-ethoxyethenol
CID 15972171
3-[hydroxy(propoxy)phosphoryl]-2-methylprop-2-enoic acid
CID 174534133
(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol
CID 134871026
acetic acid;triethyl phosphate
CID 161446956
(E)-1-diethoxyphosphoryl-2-methylhept-1-ene
CID 10753066
1-chloro-2-diethoxyphosphoryl-1-methylsulfanylethene
CID 71394158
5-(diethoxyphosphorylmethylidene)nonane
CID 10660090
5-dibutoxyphosphoryl-2-methylpent-2-enoic acid
CID 91588552
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
CID 134857162
CID 134857162
[(Z)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 5357177

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2-methylprop-2-enoic acid?
The IUPAC name of 3-diethoxyphosphoryl-2-methylprop-2-enoic acid (CID 71398288) is 3-diethoxyphosphoryl-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-diethoxyphosphoryl-2-methylprop-2-enoic acid?
The canonical SMILES for 3-diethoxyphosphoryl-2-methylprop-2-enoic acid is CCOP(=O)(C=C(C)C(=O)O)OCC.
What is the InChIKey of 3-diethoxyphosphoryl-2-methylprop-2-enoic acid?
The InChIKey is LJJXUYYNJQQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)6-7(3)8(9)10/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-diethoxyphosphoryl-2-methylprop-2-enoic acid?
3-diethoxyphosphoryl-2-methylprop-2-enoic acid has a molecular weight of 222.18 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2-methylprop-2-enoic acid is sourced from PubChem (CID 71398288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).