butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid

C5H12O5P2 — CID 54021254

IUPACbutyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid
SMILESCCCCP(=O)(O)P1(=O)OCO1
InChIInChI=1S/C5H12O5P2/c1-2-3-4-11(6,7)12(8)9-5-10-12/h2-5H2,1H3,(H,6,7)
InChIKeyKZBRBEWTRHNJQD-UHFFFAOYSA-N
MW214.09 g/mol
LogP2.17
Rot. Bonds4

About butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid

butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid (PubChem CID 54021254) has the molecular formula C5H12O5P2 and a molecular weight of 214.09 g/mol. Its IUPAC name is butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid.

Molecular Properties

Compound Namebutyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid
PubChem CID54021254
Molecular FormulaC5H12O5P2
Molecular Weight214.09 g/mol
Exact Mass214.02
IUPAC Namebutyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid
SMILESCCCCP(=O)(O)P1(=O)OCO1
InChIInChI=1S/C5H12O5P2/c1-2-3-4-11(6,7)12(8)9-5-10-12/h2-5H2,1H3,(H,6,7)
InChIKeyKZBRBEWTRHNJQD-UHFFFAOYSA-N
XLogP2.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid?
The IUPAC name of butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid (CID 54021254) is butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid.
What is the SMILES notation for butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid?
The canonical SMILES for butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid is CCCCP(=O)(O)P1(=O)OCO1.
What is the InChIKey of butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid?
The InChIKey is KZBRBEWTRHNJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5P2/c1-2-3-4-11(6,7)12(8)9-5-10-12/h2-5H2,1H3,(H,6,7).
What are the key properties of butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid?
butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid has a molecular weight of 214.09 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)phosphinic acid is sourced from PubChem (CID 54021254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).