2,3-dioxobutyl(trihydroxy)phosphanium

C4H8O5P+ — CID 123545267

IUPAC2,3-dioxobutyl(trihydroxy)phosphanium
SMILESCC(=O)C(=O)C[P+](O)(O)O
InChIInChI=1S/C4H8O5P/c1-3(5)4(6)2-10(7,8)9/h7-9H,2H2,1H3/q+1
InChIKeyBYKABUNNNSKLBT-UHFFFAOYSA-N
MW167.08 g/mol
LogP-1.12
Rot. Bonds3

About 2,3-dioxobutyl(trihydroxy)phosphanium

2,3-dioxobutyl(trihydroxy)phosphanium (PubChem CID 123545267) has the molecular formula C4H8O5P+ and a molecular weight of 167.08 g/mol. Its IUPAC name is 2,3-dioxobutyl(trihydroxy)phosphanium.

Molecular Properties

Compound Name2,3-dioxobutyl(trihydroxy)phosphanium
PubChem CID123545267
Molecular FormulaC4H8O5P+
Molecular Weight167.08 g/mol
Exact Mass167.01
IUPAC Name2,3-dioxobutyl(trihydroxy)phosphanium
SMILESCC(=O)C(=O)C[P+](O)(O)O
InChIInChI=1S/C4H8O5P/c1-3(5)4(6)2-10(7,8)9/h7-9H,2H2,1H3/q+1
InChIKeyBYKABUNNNSKLBT-UHFFFAOYSA-N
XLogP-1.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.08
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 2,3-dioxobutyl(trihydroxy)phosphanium?
The IUPAC name of 2,3-dioxobutyl(trihydroxy)phosphanium (CID 123545267) is 2,3-dioxobutyl(trihydroxy)phosphanium.
What is the SMILES notation for 2,3-dioxobutyl(trihydroxy)phosphanium?
The canonical SMILES for 2,3-dioxobutyl(trihydroxy)phosphanium is CC(=O)C(=O)C[P+](O)(O)O.
What is the InChIKey of 2,3-dioxobutyl(trihydroxy)phosphanium?
The InChIKey is BYKABUNNNSKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5P/c1-3(5)4(6)2-10(7,8)9/h7-9H,2H2,1H3/q+1.
What are the key properties of 2,3-dioxobutyl(trihydroxy)phosphanium?
2,3-dioxobutyl(trihydroxy)phosphanium has a molecular weight of 167.08 g/mol, XLogP of -1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxobutyl(trihydroxy)phosphanium is sourced from PubChem (CID 123545267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).