(2,2-dimethyl-3-oxopropyl) dihydrogen phosphite

C5H11O4P — CID 54269626

IUPAC(2,2-dimethyl-3-oxopropyl) dihydrogen phosphite
SMILESCC(C)(C=O)COP(O)O
InChIInChI=1S/C5H11O4P/c1-5(2,3-6)4-9-10(7)8/h3,7-8H,4H2,1-2H3
InChIKeyRJFVHXZCUDOSDG-UHFFFAOYSA-N
MW166.11 g/mol
LogP0.44
Rot. Bonds4

About (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite

(2,2-dimethyl-3-oxopropyl) dihydrogen phosphite (PubChem CID 54269626) has the molecular formula C5H11O4P and a molecular weight of 166.11 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxopropyl) dihydrogen phosphite
PubChem CID54269626
Molecular FormulaC5H11O4P
Molecular Weight166.11 g/mol
Exact Mass166.04
IUPAC Name(2,2-dimethyl-3-oxopropyl) dihydrogen phosphite
SMILESCC(C)(C=O)COP(O)O
InChIInChI=1S/C5H11O4P/c1-5(2,3-6)4-9-10(7)8/h3,7-8H,4H2,1-2H3
InChIKeyRJFVHXZCUDOSDG-UHFFFAOYSA-N
XLogP0.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite
CID 21491714
2,2-dimethylpropyl dihydrogen phosphite;propane-1,2,3-triol
CID 88867821
3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanal
CID 169150505
ethanol;3-hydroxy-2,2-dimethylpropanal
CID 175112473
2,2-dimethyl-5-oxoheptanal
CID 10419414
2,2-dimethyl-3-(2-methylbutoxy)propanal
CID 86182507
(2,2-dimethyl-3-oxopropyl) decanoate
CID 88537299
2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
CID 162717045
4-amino-2,2-dimethylbutanal
CID 54099515
2,2-dimethylpentanedial
CID 15009267
4-bromo-2,2,4-trimethylpentanal
CID 88947629
3-methoxy-2-(methoxymethyl)-2-methylpropanal
CID 89202050

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite?
The IUPAC name of (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite (CID 54269626) is (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite.
What is the SMILES notation for (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite?
The canonical SMILES for (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite is CC(C)(C=O)COP(O)O.
What is the InChIKey of (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite?
The InChIKey is RJFVHXZCUDOSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P/c1-5(2,3-6)4-9-10(7)8/h3,7-8H,4H2,1-2H3.
What are the key properties of (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite?
(2,2-dimethyl-3-oxopropyl) dihydrogen phosphite has a molecular weight of 166.11 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxopropyl) dihydrogen phosphite is sourced from PubChem (CID 54269626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).