6-hydroxyhexyl phosphono hydrogen phosphate

C6H16O8P2 — CID 91196431

IUPAC6-hydroxyhexyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCCCCCO
InChIInChI=1S/C6H16O8P2/c7-5-3-1-2-4-6-13-16(11,12)14-15(8,9)10/h7H,1-6H2,(H,11,12)(H2,8,9,10)
InChIKeyZMIORCZXQPPNPO-UHFFFAOYSA-N
MW278.13 g/mol
LogP0.77
Rot. Bonds9

About 6-hydroxyhexyl phosphono hydrogen phosphate

6-hydroxyhexyl phosphono hydrogen phosphate (PubChem CID 91196431) has the molecular formula C6H16O8P2 and a molecular weight of 278.13 g/mol. Its IUPAC name is 6-hydroxyhexyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name6-hydroxyhexyl phosphono hydrogen phosphate
PubChem CID91196431
Molecular FormulaC6H16O8P2
Molecular Weight278.13 g/mol
Exact Mass278.03
IUPAC Name6-hydroxyhexyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCCCCCO
InChIInChI=1S/C6H16O8P2/c7-5-3-1-2-4-6-13-16(11,12)14-15(8,9)10/h7H,1-6H2,(H,11,12)(H2,8,9,10)
InChIKeyZMIORCZXQPPNPO-UHFFFAOYSA-N
XLogP0.77
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxyhexyl phosphono hydrogen phosphate?
The IUPAC name of 6-hydroxyhexyl phosphono hydrogen phosphate (CID 91196431) is 6-hydroxyhexyl phosphono hydrogen phosphate.
What is the SMILES notation for 6-hydroxyhexyl phosphono hydrogen phosphate?
The canonical SMILES for 6-hydroxyhexyl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl phosphono hydrogen phosphate?
The InChIKey is ZMIORCZXQPPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16O8P2/c7-5-3-1-2-4-6-13-16(11,12)14-15(8,9)10/h7H,1-6H2,(H,11,12)(H2,8,9,10).
What are the key properties of 6-hydroxyhexyl phosphono hydrogen phosphate?
6-hydroxyhexyl phosphono hydrogen phosphate has a molecular weight of 278.13 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl phosphono hydrogen phosphate is sourced from PubChem (CID 91196431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).