2-(2-methylbut-2-enoyloxy)ethylphosphonic acid

C7H13O5P — CID 91184370

IUPAC2-(2-methylbut-2-enoyloxy)ethylphosphonic acid
SMILESCC=C(C)C(=O)OCCP(=O)(O)O
InChIInChI=1S/C7H13O5P/c1-3-6(2)7(8)12-4-5-13(9,10)11/h3H,4-5H2,1-2H3,(H2,9,10,11)
InChIKeyWIHPGQWAJCXKKB-UHFFFAOYSA-N
MW208.15 g/mol
LogP0.67
Rot. Bonds4

About 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid

2-(2-methylbut-2-enoyloxy)ethylphosphonic acid (PubChem CID 91184370) has the molecular formula C7H13O5P and a molecular weight of 208.15 g/mol. Its IUPAC name is 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid.

Molecular Properties

Compound Name2-(2-methylbut-2-enoyloxy)ethylphosphonic acid
PubChem CID91184370
Molecular FormulaC7H13O5P
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name2-(2-methylbut-2-enoyloxy)ethylphosphonic acid
SMILESCC=C(C)C(=O)OCCP(=O)(O)O
InChIInChI=1S/C7H13O5P/c1-3-6(2)7(8)12-4-5-13(9,10)11/h3H,4-5H2,1-2H3,(H2,9,10,11)
InChIKeyWIHPGQWAJCXKKB-UHFFFAOYSA-N
XLogP0.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 50.67
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-but-2-enoyloxyethylphosphonic acid
CID 73432329
2-[2-(2-fluorooxyethoxy)ethoxy]ethyl 2-methylbut-2-enoate
CID 173211401
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
undecyl (E)-2-methylbut-2-enoate
CID 91701896
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
2-(2-methylpropoxy)ethyl 2-methylbut-2-enoate
CID 174686626
2-(3-hydroxypropoxy)ethyl 2-methylbut-2-enoate
CID 91611990
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphinic acid
CID 130373144
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
CID 142670732
2-(oxiran-2-ylmethoxy)ethyl 2-methylbut-2-enoate
CID 174745947

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid?
The IUPAC name of 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid (CID 91184370) is 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid.
What is the SMILES notation for 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid?
The canonical SMILES for 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid is CC=C(C)C(=O)OCCP(=O)(O)O.
What is the InChIKey of 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid?
The InChIKey is WIHPGQWAJCXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O5P/c1-3-6(2)7(8)12-4-5-13(9,10)11/h3H,4-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid?
2-(2-methylbut-2-enoyloxy)ethylphosphonic acid has a molecular weight of 208.15 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbut-2-enoyloxy)ethylphosphonic acid is sourced from PubChem (CID 91184370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).