1,1-diphosphonohexan-2-ylphosphonic acid

C6H17O9P3 — CID 173086475

IUPAC1,1-diphosphonohexan-2-ylphosphonic acid
SMILESCCCCC(C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17O9P3/c1-2-3-4-5(16(7,8)9)6(17(10,11)12)18(13,14)15/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeySVKJYWVRAQXLRG-UHFFFAOYSA-N
MW326.12 g/mol
LogP0.40
Rot. Bonds7

About 1,1-diphosphonohexan-2-ylphosphonic acid

1,1-diphosphonohexan-2-ylphosphonic acid (PubChem CID 173086475) has the molecular formula C6H17O9P3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 1,1-diphosphonohexan-2-ylphosphonic acid.

Molecular Properties

Compound Name1,1-diphosphonohexan-2-ylphosphonic acid
PubChem CID173086475
Molecular FormulaC6H17O9P3
Molecular Weight326.12 g/mol
Exact Mass326.01
IUPAC Name1,1-diphosphonohexan-2-ylphosphonic acid
SMILESCCCCC(C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17O9P3/c1-2-3-4-5(16(7,8)9)6(17(10,11)12)18(13,14)15/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeySVKJYWVRAQXLRG-UHFFFAOYSA-N
XLogP0.40
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.12
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
butyl(2-methylheptan-3-yl)phosphinic acid
CID 88778488
5-chlorononane;phosphoric acid
CID 88768187
4-chlorooctylphosphonic acid
CID 87857502
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
heptadecan-2-ylphosphonic acid
CID 86620819
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
decan-2-ylphosphonic acid
CID 22076607
hexan-2-amine;phosphoric acid;propane
CID 175129773
octan-2-ylphosphonic acid
CID 18365588

Frequently Asked Questions

What is the IUPAC name of 1,1-diphosphonohexan-2-ylphosphonic acid?
The IUPAC name of 1,1-diphosphonohexan-2-ylphosphonic acid (CID 173086475) is 1,1-diphosphonohexan-2-ylphosphonic acid.
What is the SMILES notation for 1,1-diphosphonohexan-2-ylphosphonic acid?
The canonical SMILES for 1,1-diphosphonohexan-2-ylphosphonic acid is CCCCC(C(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1,1-diphosphonohexan-2-ylphosphonic acid?
The InChIKey is SVKJYWVRAQXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17O9P3/c1-2-3-4-5(16(7,8)9)6(17(10,11)12)18(13,14)15/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15).
What are the key properties of 1,1-diphosphonohexan-2-ylphosphonic acid?
1,1-diphosphonohexan-2-ylphosphonic acid has a molecular weight of 326.12 g/mol, XLogP of 0.40, 7 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphosphonohexan-2-ylphosphonic acid is sourced from PubChem (CID 173086475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).