2-(2-phosphonopropylidene)propanedioic acid

C6H9O7P — CID 175011803

IUPAC2-(2-phosphonopropylidene)propanedioic acid
SMILESCC(C=C(C(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H9O7P/c1-3(14(11,12)13)2-4(5(7)8)6(9)10/h2-3H,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyOXPVSRJAKKIWTK-UHFFFAOYSA-N
MW224.10 g/mol
LogP-0.35
Rot. Bonds4

About 2-(2-phosphonopropylidene)propanedioic acid

2-(2-phosphonopropylidene)propanedioic acid (PubChem CID 175011803) has the molecular formula C6H9O7P and a molecular weight of 224.10 g/mol. Its IUPAC name is 2-(2-phosphonopropylidene)propanedioic acid.

Molecular Properties

Compound Name2-(2-phosphonopropylidene)propanedioic acid
PubChem CID175011803
Molecular FormulaC6H9O7P
Molecular Weight224.10 g/mol
Exact Mass224.01
IUPAC Name2-(2-phosphonopropylidene)propanedioic acid
SMILESCC(C=C(C(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H9O7P/c1-3(14(11,12)13)2-4(5(7)8)6(9)10/h2-3H,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyOXPVSRJAKKIWTK-UHFFFAOYSA-N
XLogP-0.35
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 71401454
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CID 174842184
[bis[(2S)-2-aminopropanoyl]amino]methylphosphonic acid
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acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid
CID 174508133
[(4S)-1,4-diamino-3-oxopentyl]phosphonic acid
CID 148549360
[(4R)-4-amino-3-oxopentan-2-yl]phosphonic acid
CID 14541313
2-methyl-3-phosphonopentanedioic acid
CID 19107762
2-(2-bromoacetyl)-4-methylpent-2-enoic acid
CID 57153782
potassium;acetic acid;hydride;phosphoric acid
CID 173226797
acetic acid;azane;phosphoric acid;zinc
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CID 157270129

Frequently Asked Questions

What is the IUPAC name of 2-(2-phosphonopropylidene)propanedioic acid?
The IUPAC name of 2-(2-phosphonopropylidene)propanedioic acid (CID 175011803) is 2-(2-phosphonopropylidene)propanedioic acid.
What is the SMILES notation for 2-(2-phosphonopropylidene)propanedioic acid?
The canonical SMILES for 2-(2-phosphonopropylidene)propanedioic acid is CC(C=C(C(=O)O)C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-(2-phosphonopropylidene)propanedioic acid?
The InChIKey is OXPVSRJAKKIWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O7P/c1-3(14(11,12)13)2-4(5(7)8)6(9)10/h2-3H,1H3,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 2-(2-phosphonopropylidene)propanedioic acid?
2-(2-phosphonopropylidene)propanedioic acid has a molecular weight of 224.10 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phosphonopropylidene)propanedioic acid is sourced from PubChem (CID 175011803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).