2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid

C10H21O11P3 — CID 54348008

IUPAC2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid
SMILESCCOP(=O)(O)CC(=C(C(=O)O)P(=O)(O)OCC)P(=O)(O)OCC
InChIInChI=1S/C10H21O11P3/c1-4-19-22(13,14)7-8(23(15,16)20-5-2)9(10(11)12)24(17,18)21-6-3/h4-7H2,1-3H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyUDRBLTMNDPJVFB-UHFFFAOYSA-N
MW410.19 g/mol
LogP1.95
Rot. Bonds11

About 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid

2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid (PubChem CID 54348008) has the molecular formula C10H21O11P3 and a molecular weight of 410.19 g/mol. Its IUPAC name is 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid.

Molecular Properties

Compound Name2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid
PubChem CID54348008
Molecular FormulaC10H21O11P3
Molecular Weight410.19 g/mol
Exact Mass410.03
IUPAC Name2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid
SMILESCCOP(=O)(O)CC(=C(C(=O)O)P(=O)(O)OCC)P(=O)(O)OCC
InChIInChI=1S/C10H21O11P3/c1-4-19-22(13,14)7-8(23(15,16)20-5-2)9(10(11)12)24(17,18)21-6-3/h4-7H2,1-3H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyUDRBLTMNDPJVFB-UHFFFAOYSA-N
XLogP1.95
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

ethoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 3613986
ethoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 86208858
azane;carbamoyl(ethoxy)phosphinic acid
CID 12877611
(3-cyclopropyl-2-oxopropyl)-ethoxyphosphinic acid
CID 87598523
ethoxy-[1-[ethoxy(hydroxy)phosphoryl]ethenyl]phosphinic acid
CID 101374265
ethoxy(fluoromethyl)phosphinic acid
CID 150160120
10-[ethoxy(hydroxy)phosphoryl]decanoic acid
CID 22016460
ethoxy-[3-(hydroxyamino)propanoyl]phosphinic acid
CID 87982515
CID 87274277
CID 87274277
ethoxy-[2-(1-fluorocyclopentyl)-2-oxoethyl]phosphinic acid
CID 88617051
acetic acid;triethyl phosphate
CID 161446956
azane;[ethoxy(hydroxy)phosphoryl] ethyl hydrogen phosphate
CID 173014442

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid?
The IUPAC name of 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid (CID 54348008) is 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid.
What is the SMILES notation for 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid?
The canonical SMILES for 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid is CCOP(=O)(O)CC(=C(C(=O)O)P(=O)(O)OCC)P(=O)(O)OCC.
What is the InChIKey of 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid?
The InChIKey is UDRBLTMNDPJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O11P3/c1-4-19-22(13,14)7-8(23(15,16)20-5-2)9(10(11)12)24(17,18)21-6-3/h4-7H2,1-3H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid?
2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid has a molecular weight of 410.19 g/mol, XLogP of 1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[ethoxy(hydroxy)phosphoryl]but-2-enoic acid is sourced from PubChem (CID 54348008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).