2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid

C8H13O5P — CID 174524119

IUPAC2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
SMILESC=CC(CP(=O)(O)O)OC(=O)C(=C)C
InChIInChI=1S/C8H13O5P/c1-4-7(5-14(10,11)12)13-8(9)6(2)3/h4,7H,1-2,5H2,3H3,(H2,10,11,12)
InChIKeyMAGXREJPPLVVFP-UHFFFAOYSA-N
MW220.16 g/mol
LogP0.84
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid

2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid (PubChem CID 174524119) has the molecular formula C8H13O5P and a molecular weight of 220.16 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
PubChem CID174524119
Molecular FormulaC8H13O5P
Molecular Weight220.16 g/mol
Exact Mass220.05
IUPAC Name2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
SMILESC=CC(CP(=O)(O)O)OC(=O)C(=C)C
InChIInChI=1S/C8H13O5P/c1-4-7(5-14(10,11)12)13-8(9)6(2)3/h4,7H,1-2,5H2,3H3,(H2,10,11,12)
InChIKeyMAGXREJPPLVVFP-UHFFFAOYSA-N
XLogP0.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.16
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
2,3-bis(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 102099810
7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate
CID 87881722
1-[bis(prop-2-enyl)amino]prop-2-enyl 2-methylprop-2-enoate
CID 87118360
1-(prop-2-enylamino)prop-2-enyl 2-methylprop-2-enoate
CID 87097761
1-[1-(2-methylprop-2-enoyloxy)prop-2-enoxy]prop-2-enyl 2-methylprop-2-enoate
CID 87514623
hepta-1,5-dien-4-yl 2-methylprop-2-enoate
CID 54100239
trimethyl-[1-(2-methylprop-2-enoyloxy)prop-2-enyl]azanium
CID 87588648
but-3-en-2-yl 2-methylprop-2-enoate;carbonic acid
CID 175587057
1-aminoprop-2-enyl 2-methylprop-2-enoate;hydrochloride
CID 87215284
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991
2,2-bis(2-methylprop-2-enoyloxy)ethoxy-methylphosphinic acid
CID 151668958

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid (CID 174524119) is 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid is C=CC(CP(=O)(O)O)OC(=O)C(=C)C.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid?
The InChIKey is MAGXREJPPLVVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O5P/c1-4-7(5-14(10,11)12)13-8(9)6(2)3/h4,7H,1-2,5H2,3H3,(H2,10,11,12).
What are the key properties of 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid?
2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid has a molecular weight of 220.16 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid is sourced from PubChem (CID 174524119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).