6-phosphonooxyhexyl dihydrogen phosphate

C6H16O8P2 — CID 6455481

IUPAC6-phosphonooxyhexyl dihydrogen 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)
InChIKeyWEFLHIGSMGJZMW-UHFFFAOYSA-N
MW278.13 g/mol
LogP0.77
Rot. Bonds9

About 6-phosphonooxyhexyl dihydrogen phosphate

6-phosphonooxyhexyl dihydrogen phosphate (PubChem CID 6455481) has the molecular formula C6H16O8P2 and a molecular weight of 278.13 g/mol. Its IUPAC name is 6-phosphonooxyhexyl dihydrogen phosphate.

Molecular Properties

Compound Name6-phosphonooxyhexyl dihydrogen phosphate
PubChem CID6455481
Molecular FormulaC6H16O8P2
Molecular Weight278.13 g/mol
Exact Mass278.03
IUPAC Name6-phosphonooxyhexyl dihydrogen 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)
InChIKeyWEFLHIGSMGJZMW-UHFFFAOYSA-N
XLogP0.77
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
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 ≤ 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

Hexyl dihydrogen phosphate
CID 19787
Dihexyl phosphate
CID 77505
Diphosphoric acid, C4-20-alkyl esters
CID 3086309
Ethylhexylphosphoric acid
CID 14474301
Ethylhexylpyrophosphoric acid
CID 20030436
Hexamethylene diphosphonate
CID 88055667
6-Hydroxyhexyl phosphono hydrogen phosphate
CID 91196431
Hexanediol bis-phosphate
CID 129717632
[Decoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 44148543
Hexanediol 1,6-bisphosphate
CID 20842024
Hexylene dithiophosphoric acid
CID 129880926
(1,6-Dihydroxy-1-phosphonohexyl)phosphonic acid
CID 13487793

Frequently Asked Questions

What is the IUPAC name of 6-phosphonooxyhexyl dihydrogen phosphate?
The IUPAC name of 6-phosphonooxyhexyl dihydrogen phosphate (CID 6455481) is 6-phosphonooxyhexyl dihydrogen phosphate.
What is the SMILES notation for 6-phosphonooxyhexyl dihydrogen phosphate?
The canonical SMILES for 6-phosphonooxyhexyl dihydrogen phosphate is O=P(O)(O)OCCCCCCOP(=O)(O)O.
What is the InChIKey of 6-phosphonooxyhexyl dihydrogen phosphate?
The InChIKey is WEFLHIGSMGJZMW-UHFFFAOYSA-N. 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).
What are the key properties of 6-phosphonooxyhexyl dihydrogen phosphate?
6-phosphonooxyhexyl dihydrogen phosphate has a molecular weight of 278.13 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phosphonooxyhexyl dihydrogen phosphate is sourced from PubChem (CID 6455481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).