6-phosphonatooxyhexyl phosphate

C6H12O8P2-4 — CID 20842024

IUPAC6-phosphonatooxyhexyl phosphate
SMILESO=P([O-])([O-])OCCCCCCOP(=O)([O-])[O-]
InChIInChI=1S/C6H16O8P2/c7-15(8,9)13-5-3-1-2-4-6-14-16(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)/p-4
InChIKeyWEFLHIGSMGJZMW-UHFFFAOYSA-J
MW274.10 g/mol
LogP-1.76
Rot. Bonds9

About 6-phosphonatooxyhexyl phosphate

6-phosphonatooxyhexyl phosphate (PubChem CID 20842024) has the molecular formula C6H12O8P2-4 and a molecular weight of 274.10 g/mol. Its IUPAC name is 6-phosphonatooxyhexyl phosphate.

Molecular Properties

Compound Name6-phosphonatooxyhexyl phosphate
PubChem CID20842024
Molecular FormulaC6H12O8P2-4
Molecular Weight274.10 g/mol
Exact Mass274.00
IUPAC Name6-phosphonatooxyhexyl phosphate
SMILESO=P([O-])([O-])OCCCCCCOP(=O)([O-])[O-]
InChIInChI=1S/C6H16O8P2/c7-15(8,9)13-5-3-1-2-4-6-14-16(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)/p-4
InChIKeyWEFLHIGSMGJZMW-UHFFFAOYSA-J
XLogP-1.76
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phosphonatooxyhexyl phosphate?
The IUPAC name of 6-phosphonatooxyhexyl phosphate (CID 20842024) is 6-phosphonatooxyhexyl phosphate.
What is the SMILES notation for 6-phosphonatooxyhexyl phosphate?
The canonical SMILES for 6-phosphonatooxyhexyl phosphate is O=P([O-])([O-])OCCCCCCOP(=O)([O-])[O-].
What is the InChIKey of 6-phosphonatooxyhexyl phosphate?
The InChIKey is WEFLHIGSMGJZMW-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H16O8P2/c7-15(8,9)13-5-3-1-2-4-6-14-16(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)/p-4.
What are the key properties of 6-phosphonatooxyhexyl phosphate?
6-phosphonatooxyhexyl phosphate has a molecular weight of 274.10 g/mol, XLogP of -1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phosphonatooxyhexyl phosphate is sourced from PubChem (CID 20842024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).