Tert-butyl(pentan-2-yloxy)phosphinic acid

Name: Tert-butyl(pentan-2-yloxy)phosphinic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₂₁O₃P — CID 71328132

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl(pentan-2-yloxy)phosphinic acid

SMILESCCCC(C)OP(=O)(O)C(C)(C)C

InChIInChI=1S/C9H21O3P/c1-6-7-8(2)12-13(10,11)9(3,4)5/h8H,6-7H2,1-5H3,(H,10,11)

InChIKeyXSGWBTZROAULPX-UHFFFAOYSA-N

MW208.24 g/mol

LogP3.18

Rot. Bonds4

About Tert-butyl(pentan-2-yloxy)phosphinic acid

Tert-butyl(pentan-2-yloxy)phosphinic acid (PubChem CID 71328132) has the molecular formula C₉H₂₁O₃P and a molecular weight of 208.24 g/mol. Its IUPAC name is tert-butyl(pentan-2-yloxy)phosphinic acid.

Molecular Properties

Compound Name	Tert-butyl(pentan-2-yloxy)phosphinic acid
PubChem CID	71328132
Molecular Formula	C₉H₂₁O₃P
Molecular Weight	208.24 g/mol
Exact Mass	208.12
IUPAC Name	tert-butyl(pentan-2-yloxy)phosphinic acid
SMILES	CCCC(C)OP(=O)(O)C(C)(C)C
InChI	InChI=1S/C9H21O3P/c1-6-7-8(2)12-13(10,11)9(3,4)5/h8H,6-7H2,1-5H3,(H,10,11)
InChIKey	XSGWBTZROAULPX-UHFFFAOYSA-N
XLogP	3.18
TPSA	46.53 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.24
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl(pentan-2-yloxy)phosphinic acid?

The IUPAC name of Tert-butyl(pentan-2-yloxy)phosphinic acid (CID 71328132) is tert-butyl(pentan-2-yloxy)phosphinic acid.

What is the SMILES notation for Tert-butyl(pentan-2-yloxy)phosphinic acid?

The canonical SMILES for Tert-butyl(pentan-2-yloxy)phosphinic acid is CCCC(C)OP(=O)(O)C(C)(C)C.

What is the InChIKey of Tert-butyl(pentan-2-yloxy)phosphinic acid?

The InChIKey is XSGWBTZROAULPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O3P/c1-6-7-8(2)12-13(10,11)9(3,4)5/h8H,6-7H2,1-5H3,(H,10,11).

What are the key properties of Tert-butyl(pentan-2-yloxy)phosphinic acid?

Tert-butyl(pentan-2-yloxy)phosphinic acid has a molecular weight of 208.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl(pentan-2-yloxy)phosphinic acid is sourced from PubChem (CID 71328132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 71328132 — identifiers, structure, computed properties (public domain)

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