4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid

C8H15O5P — CID 87771040

IUPAC4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
SMILESC=C(C)C(=O)OCCC(C)P(=O)(O)O
InChIInChI=1S/C8H15O5P/c1-6(2)8(9)13-5-4-7(3)14(10,11)12/h7H,1,4-5H2,2-3H3,(H2,10,11,12)
InChIKeyIMBQPQBPXLHNCT-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.06
Rot. Bonds5

About 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid

4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid (PubChem CID 87771040) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
PubChem CID87771040
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Name4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
SMILESC=C(C)C(=O)OCCC(C)P(=O)(O)O
InChIInChI=1S/C8H15O5P/c1-6(2)8(9)13-5-4-7(3)14(10,11)12/h7H,1,4-5H2,2-3H3,(H2,10,11,12)
InChIKeyIMBQPQBPXLHNCT-UHFFFAOYSA-N
XLogP1.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.06
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

[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991
2-aminoethyl 2-methylprop-2-enoate;phosphoric acid
CID 86256248
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
CID 176795551
tris(trimethyl-[4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium);phosphate
CID 174564236
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphinic acid
CID 130373144
ethylphosphonic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 174621841
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
2-[hydroxy(prop-2-enoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 88502358
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
[4-(dimethylamino)-3-methylbutyl] 2-methylprop-2-enoate
CID 170780631

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid (CID 87771040) is 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid is C=C(C)C(=O)OCCC(C)P(=O)(O)O.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid?
The InChIKey is IMBQPQBPXLHNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-6(2)8(9)13-5-4-7(3)14(10,11)12/h7H,1,4-5H2,2-3H3,(H2,10,11,12).
What are the key properties of 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid?
4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid has a molecular weight of 222.18 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid is sourced from PubChem (CID 87771040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).