4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid

C12H21O7P — CID 54152263

IUPAC4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCOP(=O)(CC(C)(C)OC(=O)C=CC(=O)O)OCC
InChIInChI=1S/C12H21O7P/c1-5-17-20(16,18-6-2)9-12(3,4)19-11(15)8-7-10(13)14/h7-8H,5-6,9H2,1-4H3,(H,13,14)
InChIKeyOIODRSJCHCCXIO-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.22
Rot. Bonds9

About 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid

4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 54152263) has the molecular formula C12H21O7P and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid
PubChem CID54152263
Molecular FormulaC12H21O7P
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCOP(=O)(CC(C)(C)OC(=O)C=CC(=O)O)OCC
InChIInChI=1S/C12H21O7P/c1-5-17-20(16,18-6-2)9-12(3,4)19-11(15)8-7-10(13)14/h7-8H,5-6,9H2,1-4H3,(H,13,14)
InChIKeyOIODRSJCHCCXIO-UHFFFAOYSA-N
XLogP2.22
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 15660626
(Z)-4-(2-methylnonan-2-yloxy)-4-oxobut-2-enoic acid
CID 169087750
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid
CID 124705771

Frequently Asked Questions

What is the IUPAC name of 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid (CID 54152263) is 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid is CCOP(=O)(CC(C)(C)OC(=O)C=CC(=O)O)OCC.
What is the InChIKey of 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is OIODRSJCHCCXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O7P/c1-5-17-20(16,18-6-2)9-12(3,4)19-11(15)8-7-10(13)14/h7-8H,5-6,9H2,1-4H3,(H,13,14).
What are the key properties of 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid?
4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 308.27 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54152263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).