(E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid

C7H13O4P — CID 124705771

IUPAC(E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid
SMILESCCO[P@@](=O)(/C=C/C(=O)O)CC
InChIInChI=1S/C7H13O4P/c1-3-11-12(10,4-2)6-5-7(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/b6-5+/t12-/m1/s1
InChIKeyHBEGXXZSFIMJOJ-BTDICHCPSA-N
MW192.15 g/mol
LogP1.92
Rot. Bonds5

About (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid

(E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid (PubChem CID 124705771) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid
PubChem CID124705771
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Name(E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid
SMILESCCO[P@@](=O)(/C=C/C(=O)O)CC
InChIInChI=1S/C7H13O4P/c1-3-11-12(10,4-2)6-5-7(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/b6-5+/t12-/m1/s1
InChIKeyHBEGXXZSFIMJOJ-BTDICHCPSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[ethoxy(ethyl)phosphoryl]but-1-ene
CID 91043072
acetic acid;triethyl phosphate
CID 161446956
sodium;acetic acid;diethyl hydrogen phosphate;hydride
CID 175141912
4-(1-diethoxyphosphoryl-2-methylpropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 54152263
2-[ethyl-[(Z)-prop-1-enyl]phosphoryl]oxyethanol
CID 87383772
carbonic acid;prop-1-ene;triethyl phosphate
CID 174925075
ethyl 2-[ethoxy(formyl)phosphoryl]acetate
CID 59865519
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
3-diethoxyphosphoryl-4-oxobutanoic acid
CID 175777470
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
3-diethoxyphosphoryl-2-methylprop-2-enoic acid
CID 71398288

Frequently Asked Questions

What is the IUPAC name of (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid?
The IUPAC name of (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid (CID 124705771) is (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid is CCO[P@@](=O)(/C=C/C(=O)O)CC.
What is the InChIKey of (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid?
The InChIKey is HBEGXXZSFIMJOJ-BTDICHCPSA-N. The full InChI is InChI=1S/C7H13O4P/c1-3-11-12(10,4-2)6-5-7(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/b6-5+/t12-/m1/s1.
What are the key properties of (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid?
(E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid has a molecular weight of 192.15 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[ethoxy(ethyl)phosphoryl]prop-2-enoic acid is sourced from PubChem (CID 124705771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).