(E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid

C9H17O5P — CID 18639898

IUPAC(E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid
SMILESCCOP(=O)(C/C=C(\C)C(=O)O)OCC
InChIInChI=1S/C9H17O5P/c1-4-13-15(12,14-5-2)7-6-8(3)9(10)11/h6H,4-5,7H2,1-3H3,(H,10,11)/b8-6+
InChIKeyLEKJQIPFDKOQFZ-SOFGYWHQSA-N
MW236.20 g/mol
LogP2.28
Rot. Bonds7

About (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid

(E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid (PubChem CID 18639898) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid
PubChem CID18639898
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name(E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid
SMILESCCOP(=O)(C/C=C(\C)C(=O)O)OCC
InChIInChI=1S/C9H17O5P/c1-4-13-15(12,14-5-2)7-6-8(3)9(10)11/h6H,4-5,7H2,1-3H3,(H,10,11)/b8-6+
InChIKeyLEKJQIPFDKOQFZ-SOFGYWHQSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.28
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

4-Diethylphosphonocrotonic acid
CID 6285301
methyl (E)-4-diethoxyphosphoryl-2-methylbut-2-enoate
CID 10977860
2-Butenoic acid, 4-(diethoxyphosphinyl)-
CID 5152205
2-(Diethoxyphosphorylmethyl)prop-2-enoic acid
CID 12520498
(Z)-2-(phosphonomethyl)but-2-enoic acid
CID 13972183
(E)-2-(phosphonomethyl)but-2-enedioic acid
CID 14361008
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid
CID 15735596
(E)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
CID 20072623
(E)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoic acid
CID 20072631
(E)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-4-methylpent-2-enoic acid
CID 20072634
(Z)-4-dimethoxyphosphoryl-3-methylbut-2-enoic acid
CID 20494886
2-[bis(diethoxyphosphoryl)methyl]maleic Acid
CID 22011772

Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid (CID 18639898) is (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid is CCOP(=O)(C/C=C(\C)C(=O)O)OCC.
What is the InChIKey of (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid?
The InChIKey is LEKJQIPFDKOQFZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H17O5P/c1-4-13-15(12,14-5-2)7-6-8(3)9(10)11/h6H,4-5,7H2,1-3H3,(H,10,11)/b8-6+.
What are the key properties of (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid?
(E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid has a molecular weight of 236.20 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid is sourced from PubChem (CID 18639898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).