2-phosphonoacetic acid;prop-2-enoic acid

C5H9O7P — CID 175306735

IUPAC2-phosphonoacetic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)CP(=O)(O)O
InChIInChI=1S/C3H4O2.C2H5O5P/c1-2-3(4)5;3-2(4)1-8(5,6)7/h2H,1H2,(H,4,5);1H2,(H,3,4)(H2,5,6,7)
InChIKeyJRZSBZUXGWYUBQ-UHFFFAOYSA-N
MW212.09 g/mol
LogP-0.49
Rot. Bonds3

About 2-phosphonoacetic acid;prop-2-enoic acid

2-phosphonoacetic acid;prop-2-enoic acid (PubChem CID 175306735) has the molecular formula C5H9O7P and a molecular weight of 212.09 g/mol. Its IUPAC name is 2-phosphonoacetic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-phosphonoacetic acid;prop-2-enoic acid
PubChem CID175306735
Molecular FormulaC5H9O7P
Molecular Weight212.09 g/mol
Exact Mass212.01
IUPAC Name2-phosphonoacetic acid;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)CP(=O)(O)O
InChIInChI=1S/C3H4O2.C2H5O5P/c1-2-3(4)5;3-2(4)1-8(5,6)7/h2H,1H2,(H,4,5);1H2,(H,3,4)(H2,5,6,7)
InChIKeyJRZSBZUXGWYUBQ-UHFFFAOYSA-N
XLogP-0.49
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
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-phosphonoacetic acid;zirconium
CID 87438381
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
acetylene;phosphoric acid;prop-2-enoic acid
CID 175312819
2-dihydroxyphosphinothioylacetic acid;2-phosphonoacetic acid
CID 157277626
2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
CID 175094924
prop-2-enoic acid;hydrochloride
CID 22354205
CID 87061462
CID 87061462
bis(prop-2-enoic acid);hydrochloride
CID 88811054
cerium;bis(prop-2-enoic acid)
CID 169316659
iron(2+);prop-2-enoic acid
CID 10290804
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107

Frequently Asked Questions

What is the IUPAC name of 2-phosphonoacetic acid;prop-2-enoic acid?
The IUPAC name of 2-phosphonoacetic acid;prop-2-enoic acid (CID 175306735) is 2-phosphonoacetic acid;prop-2-enoic acid.
What is the SMILES notation for 2-phosphonoacetic acid;prop-2-enoic acid?
The canonical SMILES for 2-phosphonoacetic acid;prop-2-enoic acid is C=CC(=O)O.O=C(O)CP(=O)(O)O.
What is the InChIKey of 2-phosphonoacetic acid;prop-2-enoic acid?
The InChIKey is JRZSBZUXGWYUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.C2H5O5P/c1-2-3(4)5;3-2(4)1-8(5,6)7/h2H,1H2,(H,4,5);1H2,(H,3,4)(H2,5,6,7).
What are the key properties of 2-phosphonoacetic acid;prop-2-enoic acid?
2-phosphonoacetic acid;prop-2-enoic acid has a molecular weight of 212.09 g/mol, XLogP of -0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonoacetic acid;prop-2-enoic acid is sourced from PubChem (CID 175306735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).