phosphono 2,2-diethylpentanoate

C9H19O5P — CID 18466809

IUPACphosphono 2,2-diethylpentanoate
SMILESCCCC(CC)(CC)C(=O)OP(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-4-7-9(5-2,6-3)8(10)14-15(11,12)13/h4-7H2,1-3H3,(H2,11,12,13)
InChIKeyNPJNZUVUEQNRTO-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.23
Rot. Bonds6

About phosphono 2,2-diethylpentanoate

phosphono 2,2-diethylpentanoate (PubChem CID 18466809) has the molecular formula C9H19O5P and a molecular weight of 238.22 g/mol. Its IUPAC name is phosphono 2,2-diethylpentanoate.

Molecular Properties

Compound Namephosphono 2,2-diethylpentanoate
PubChem CID18466809
Molecular FormulaC9H19O5P
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Namephosphono 2,2-diethylpentanoate
SMILESCCCC(CC)(CC)C(=O)OP(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-4-7-9(5-2,6-3)8(10)14-15(11,12)13/h4-7H2,1-3H3,(H2,11,12,13)
InChIKeyNPJNZUVUEQNRTO-UHFFFAOYSA-N
XLogP2.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.23
H-Bond Donors ≤ 52
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 phosphono 2,2-diethylpentanoate?
The IUPAC name of phosphono 2,2-diethylpentanoate (CID 18466809) is phosphono 2,2-diethylpentanoate.
What is the SMILES notation for phosphono 2,2-diethylpentanoate?
The canonical SMILES for phosphono 2,2-diethylpentanoate is CCCC(CC)(CC)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 2,2-diethylpentanoate?
The InChIKey is NPJNZUVUEQNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5P/c1-4-7-9(5-2,6-3)8(10)14-15(11,12)13/h4-7H2,1-3H3,(H2,11,12,13).
What are the key properties of phosphono 2,2-diethylpentanoate?
phosphono 2,2-diethylpentanoate has a molecular weight of 238.22 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 2,2-diethylpentanoate is sourced from PubChem (CID 18466809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).