(3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium

C5H7O5P — CID 141028480

IUPAC(3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium
SMILESO=C(O)C(=O)CC=[P+]([O-])CO
InChIInChI=1S/C5H7O5P/c6-3-11(10)2-1-4(7)5(8)9/h2,6H,1,3H2,(H,8,9)
InChIKeyXEZSXQJBZXJHMY-UHFFFAOYSA-N
MW178.08 g/mol
LogP-1.46
Rot. Bonds4

About (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium

(3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium (PubChem CID 141028480) has the molecular formula C5H7O5P and a molecular weight of 178.08 g/mol. Its IUPAC name is (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium.

Molecular Properties

Compound Name(3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium
PubChem CID141028480
Molecular FormulaC5H7O5P
Molecular Weight178.08 g/mol
Exact Mass178.00
IUPAC Name(3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium
SMILESO=C(O)C(=O)CC=[P+]([O-])CO
InChIInChI=1S/C5H7O5P/c6-3-11(10)2-1-4(7)5(8)9/h2,6H,1,3H2,(H,8,9)
InChIKeyXEZSXQJBZXJHMY-UHFFFAOYSA-N
XLogP-1.46
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.08
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
The IUPAC name of (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium (CID 141028480) is (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium.
What is the SMILES notation for (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
The canonical SMILES for (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium is O=C(O)C(=O)CC=[P+]([O-])CO.
What is the InChIKey of (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
The InChIKey is XEZSXQJBZXJHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O5P/c6-3-11(10)2-1-4(7)5(8)9/h2,6H,1,3H2,(H,8,9).
What are the key properties of (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
(3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium has a molecular weight of 178.08 g/mol, XLogP of -1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium is sourced from PubChem (CID 141028480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).