1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid

C5H17O15P5 — CID 137460063

IUPAC1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid
SMILESO=P(O)(O)C(CC(P(=O)(O)O)P(=O)(O)O)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H17O15P5/c6-21(7,8)3(1-4(22(9,10)11)23(12,13)14)2-5(24(15,16)17)25(18,19)20/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyNHGCRNYRKMJYGC-UHFFFAOYSA-N
MW472.05 g/mol
LogP-1.32
Rot. Bonds9

About 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid

1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid (PubChem CID 137460063) has the molecular formula C5H17O15P5 and a molecular weight of 472.05 g/mol. Its IUPAC name is 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid.

Molecular Properties

Compound Name1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid
PubChem CID137460063
Molecular FormulaC5H17O15P5
Molecular Weight472.05 g/mol
Exact Mass471.93
IUPAC Name1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid
SMILESO=P(O)(O)C(CC(P(=O)(O)O)P(=O)(O)O)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H17O15P5/c6-21(7,8)3(1-4(22(9,10)11)23(12,13)14)2-5(24(15,16)17)25(18,19)20/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyNHGCRNYRKMJYGC-UHFFFAOYSA-N
XLogP-1.32
TPSA287.65 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 5-1.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid?
The IUPAC name of 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid (CID 137460063) is 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid.
What is the SMILES notation for 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid?
The canonical SMILES for 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid is O=P(O)(O)C(CC(P(=O)(O)O)P(=O)(O)O)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid?
The InChIKey is NHGCRNYRKMJYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H17O15P5/c6-21(7,8)3(1-4(22(9,10)11)23(12,13)14)2-5(24(15,16)17)25(18,19)20/h3-5H,1-2H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid?
1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid has a molecular weight of 472.05 g/mol, XLogP of -1.32, 9 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetraphosphonopentan-3-ylphosphonic acid is sourced from PubChem (CID 137460063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).