Phosphonic acid, mono(1,1-dimethylethyl) ester

C4H9O3P — CID 11321076

IUPAC—
SMILESCC(C)(C)OP(=O)=O
InChIInChI=1S/C4H9O3P/c1-4(2,3)7-8(5)6/h1-3H3
InChIKeyOLSCKYXINFSOFE-UHFFFAOYSA-N
MW136.09 g/mol
LogP1.89
Rot. Bonds1

About Phosphonic acid, mono(1,1-dimethylethyl) ester

Phosphonic acid, mono(1,1-dimethylethyl) ester (PubChem CID 11321076) has the molecular formula C4H9O3P and a molecular weight of 136.09 g/mol.

Molecular Properties

Compound NamePhosphonic acid, mono(1,1-dimethylethyl) ester
PubChem CID11321076
Molecular FormulaC4H9O3P
Molecular Weight136.09 g/mol
Exact Mass136.03
IUPAC Name—
SMILESCC(C)(C)OP(=O)=O
InChIInChI=1S/C4H9O3P/c1-4(2,3)7-8(5)6/h1-3H3
InChIKeyOLSCKYXINFSOFE-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.09
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Phosphonic acid, mono(1,1-dimethylethyl) ester?
The IUPAC name of Phosphonic acid, mono(1,1-dimethylethyl) ester (CID 11321076) is not available.
What is the SMILES notation for Phosphonic acid, mono(1,1-dimethylethyl) ester?
The canonical SMILES for Phosphonic acid, mono(1,1-dimethylethyl) ester is CC(C)(C)OP(=O)=O.
What is the InChIKey of Phosphonic acid, mono(1,1-dimethylethyl) ester?
The InChIKey is OLSCKYXINFSOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O3P/c1-4(2,3)7-8(5)6/h1-3H3.
What are the key properties of Phosphonic acid, mono(1,1-dimethylethyl) ester?
Phosphonic acid, mono(1,1-dimethylethyl) ester has a molecular weight of 136.09 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Phosphonic acid, mono(1,1-dimethylethyl) ester is sourced from PubChem (CID 11321076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).