1,4,8-triphosphonooctan-4-ylphosphonic acid

C8H22O12P4 — CID 130302868

IUPAC1,4,8-triphosphonooctan-4-ylphosphonic acid
SMILESO=P(O)(O)CCCCC(CCCP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H22O12P4/c9-21(10,11)6-2-1-4-8(23(15,16)17,24(18,19)20)5-3-7-22(12,13)14/h1-7H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyKNQNVUMUBLAXMS-UHFFFAOYSA-N
MW434.15 g/mol
LogP0.34
Rot. Bonds11

About 1,4,8-triphosphonooctan-4-ylphosphonic acid

1,4,8-triphosphonooctan-4-ylphosphonic acid (PubChem CID 130302868) has the molecular formula C8H22O12P4 and a molecular weight of 434.15 g/mol. Its IUPAC name is 1,4,8-triphosphonooctan-4-ylphosphonic acid.

Molecular Properties

Compound Name1,4,8-triphosphonooctan-4-ylphosphonic acid
PubChem CID130302868
Molecular FormulaC8H22O12P4
Molecular Weight434.15 g/mol
Exact Mass434.01
IUPAC Name1,4,8-triphosphonooctan-4-ylphosphonic acid
SMILESO=P(O)(O)CCCCC(CCCP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H22O12P4/c9-21(10,11)6-2-1-4-8(23(15,16)17,24(18,19)20)5-3-7-22(12,13)14/h1-7H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyKNQNVUMUBLAXMS-UHFFFAOYSA-N
XLogP0.34
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.15
LogP ≤ 50.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid
CID 130302916
5-phosphonopentylphosphonic acid
CID 2773804
8,8,8-trifluorooctylphosphonic acid
CID 152742965
17-iodoheptadecylphosphonic acid
CID 87684337
10-iododecylphosphonic acid
CID 87686645
7-iodoheptylphosphonic acid
CID 87684767
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498
2-methyl-2-nitroso-5-phosphonopentanoic acid
CID 174409402
4-phosphonoheptan-4-ylphosphonic acid
CID 87800528
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520

Frequently Asked Questions

What is the IUPAC name of 1,4,8-triphosphonooctan-4-ylphosphonic acid?
The IUPAC name of 1,4,8-triphosphonooctan-4-ylphosphonic acid (CID 130302868) is 1,4,8-triphosphonooctan-4-ylphosphonic acid.
What is the SMILES notation for 1,4,8-triphosphonooctan-4-ylphosphonic acid?
The canonical SMILES for 1,4,8-triphosphonooctan-4-ylphosphonic acid is O=P(O)(O)CCCCC(CCCP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1,4,8-triphosphonooctan-4-ylphosphonic acid?
The InChIKey is KNQNVUMUBLAXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22O12P4/c9-21(10,11)6-2-1-4-8(23(15,16)17,24(18,19)20)5-3-7-22(12,13)14/h1-7H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 1,4,8-triphosphonooctan-4-ylphosphonic acid?
1,4,8-triphosphonooctan-4-ylphosphonic acid has a molecular weight of 434.15 g/mol, XLogP of 0.34, 11 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-triphosphonooctan-4-ylphosphonic acid is sourced from PubChem (CID 130302868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).