1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid

C8H13O5P — CID 123575753

IUPAC1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid
SMILESC=C(C)C(=O)OCC(=CC)P(=O)(O)O
InChIInChI=1S/C8H13O5P/c1-4-7(14(10,11)12)5-13-8(9)6(2)3/h4H,2,5H2,1,3H3,(H2,10,11,12)
InChIKeyIAHRUDJUNXSOPZ-UHFFFAOYSA-N
MW220.16 g/mol
LogP1.19
Rot. Bonds4

About 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid

1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid (PubChem CID 123575753) has the molecular formula C8H13O5P and a molecular weight of 220.16 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid
PubChem CID123575753
Molecular FormulaC8H13O5P
Molecular Weight220.16 g/mol
Exact Mass220.05
IUPAC Name1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid
SMILESC=C(C)C(=O)OCC(=CC)P(=O)(O)O
InChIInChI=1S/C8H13O5P/c1-4-7(14(10,11)12)5-13-8(9)6(2)3/h4H,2,5H2,1,3H3,(H2,10,11,12)
InChIKeyIAHRUDJUNXSOPZ-UHFFFAOYSA-N
XLogP1.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.16
LogP ≤ 51.19
H-Bond Donors ≤ 52
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

3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphinic acid
CID 130373144
2-aminoethyl 2-methylprop-2-enoate;phosphoric acid
CID 86256248
(3-bromo-2-methylprop-2-enyl) 2-methylprop-2-enoate
CID 139950789
bis[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 87234792
2-methylidenehex-4-enyl 2-methylprop-2-enoate
CID 57198938
2-[hydroxy(prop-2-enoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 88502358
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid (CID 123575753) is 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid is C=C(C)C(=O)OCC(=CC)P(=O)(O)O.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid?
The InChIKey is IAHRUDJUNXSOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O5P/c1-4-7(14(10,11)12)5-13-8(9)6(2)3/h4H,2,5H2,1,3H3,(H2,10,11,12).
What are the key properties of 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid?
1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid has a molecular weight of 220.16 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)but-2-en-2-ylphosphonic acid is sourced from PubChem (CID 123575753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).