(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid

C8H20O7P2 — CID 54204000

IUPAC(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid
SMILESCCC(CC(O)CCCP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H20O7P2/c1-2-8(17(13,14)15)6-7(9)4-3-5-16(10,11)12/h7-9H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyPRFQWLKNYRJIIG-UHFFFAOYSA-N
MW290.19 g/mol
LogP0.65
Rot. Bonds8

About (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid

(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid (PubChem CID 54204000) has the molecular formula C8H20O7P2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid
PubChem CID54204000
Molecular FormulaC8H20O7P2
Molecular Weight290.19 g/mol
Exact Mass290.07
IUPAC Name(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid
SMILESCCC(CC(O)CCCP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H20O7P2/c1-2-8(17(13,14)15)6-7(9)4-3-5-16(10,11)12/h7-9H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyPRFQWLKNYRJIIG-UHFFFAOYSA-N
XLogP0.65
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 50.65
H-Bond Donors ≤ 55
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 (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid?
The IUPAC name of (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid (CID 54204000) is (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid.
What is the SMILES notation for (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid?
The canonical SMILES for (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid is CCC(CC(O)CCCP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid?
The InChIKey is PRFQWLKNYRJIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20O7P2/c1-2-8(17(13,14)15)6-7(9)4-3-5-16(10,11)12/h7-9H,2-6H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid?
(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid has a molecular weight of 290.19 g/mol, XLogP of 0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid is sourced from PubChem (CID 54204000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).