dihexyl phosphono phosphate

C12H28O7P2 — CID 87086295

IUPACdihexyl phosphono phosphate
SMILESCCCCCCOP(=O)(OCCCCCC)OP(=O)(O)O
InChIInChI=1S/C12H28O7P2/c1-3-5-7-9-11-17-21(16,19-20(13,14)15)18-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,13,14,15)
InChIKeyHZNFAMYKWQSKON-UHFFFAOYSA-N
MW346.30 g/mol
LogP4.40
Rot. Bonds14

About dihexyl phosphono phosphate

dihexyl phosphono phosphate (PubChem CID 87086295) has the molecular formula C12H28O7P2 and a molecular weight of 346.30 g/mol. Its IUPAC name is dihexyl phosphono phosphate.

Molecular Properties

Compound Namedihexyl phosphono phosphate
PubChem CID87086295
Molecular FormulaC12H28O7P2
Molecular Weight346.30 g/mol
Exact Mass346.13
IUPAC Namedihexyl phosphono phosphate
SMILESCCCCCCOP(=O)(OCCCCCC)OP(=O)(O)O
InChIInChI=1S/C12H28O7P2/c1-3-5-7-9-11-17-21(16,19-20(13,14)15)18-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,13,14,15)
InChIKeyHZNFAMYKWQSKON-UHFFFAOYSA-N
XLogP4.40
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 54.40
H-Bond Donors ≤ 52
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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Related Compounds

dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
potassium;didodecyl phosphono phosphate;hydride
CID 175169291
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
iron;octadecyl dihydrogen phosphate
CID 175059517

Frequently Asked Questions

What is the IUPAC name of dihexyl phosphono phosphate?
The IUPAC name of dihexyl phosphono phosphate (CID 87086295) is dihexyl phosphono phosphate.
What is the SMILES notation for dihexyl phosphono phosphate?
The canonical SMILES for dihexyl phosphono phosphate is CCCCCCOP(=O)(OCCCCCC)OP(=O)(O)O.
What is the InChIKey of dihexyl phosphono phosphate?
The InChIKey is HZNFAMYKWQSKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O7P2/c1-3-5-7-9-11-17-21(16,19-20(13,14)15)18-12-10-8-6-4-2/h3-12H2,1-2H3,(H2,13,14,15).
What are the key properties of dihexyl phosphono phosphate?
dihexyl phosphono phosphate has a molecular weight of 346.30 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl phosphono phosphate is sourced from PubChem (CID 87086295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).