3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid

C15H26O6P2 — CID 56628902

IUPAC3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid
SMILESCCc1cccc(OP(=O)(O)C(CC)(CC)P(=O)(O)O)c1CC
InChIInChI=1S/C15H26O6P2/c1-5-12-10-9-11-14(13(12)6-2)21-23(19,20)15(7-3,8-4)22(16,17)18/h9-11H,5-8H2,1-4H3,(H,19,20)(H2,16,17,18)
InChIKeyVYIMBULLEABKRN-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.07
Rot. Bonds8

About 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid

3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid (PubChem CID 56628902) has the molecular formula C15H26O6P2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid
PubChem CID56628902
Molecular FormulaC15H26O6P2
Molecular Weight364.32 g/mol
Exact Mass364.12
IUPAC Name3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid
SMILESCCc1cccc(OP(=O)(O)C(CC)(CC)P(=O)(O)O)c1CC
InChIInChI=1S/C15H26O6P2/c1-5-12-10-9-11-14(13(12)6-2)21-23(19,20)15(7-3,8-4)22(16,17)18/h9-11H,5-8H2,1-4H3,(H,19,20)(H2,16,17,18)
InChIKeyVYIMBULLEABKRN-UHFFFAOYSA-N
XLogP4.07
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.07
H-Bond Donors ≤ 53
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 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid (CID 56628902) is 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid is CCc1cccc(OP(=O)(O)C(CC)(CC)P(=O)(O)O)c1CC.
What is the InChIKey of 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid?
The InChIKey is VYIMBULLEABKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6P2/c1-5-12-10-9-11-14(13(12)6-2)21-23(19,20)15(7-3,8-4)22(16,17)18/h9-11H,5-8H2,1-4H3,(H,19,20)(H2,16,17,18).
What are the key properties of 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid?
3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid has a molecular weight of 364.32 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 56628902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).