heptyl nonyl phosphono phosphate

C16H36O7P2 — CID 174822042

IUPACheptyl nonyl phosphono phosphate
SMILESCCCCCCCCCOP(=O)(OCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C16H36O7P2/c1-3-5-7-9-10-12-14-16-22-25(20,23-24(17,18)19)21-15-13-11-8-6-4-2/h3-16H2,1-2H3,(H2,17,18,19)
InChIKeyJMLXQPFPTFZNPK-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.96
Rot. Bonds18

About heptyl nonyl phosphono phosphate

heptyl nonyl phosphono phosphate (PubChem CID 174822042) has the molecular formula C16H36O7P2 and a molecular weight of 402.41 g/mol. Its IUPAC name is heptyl nonyl phosphono phosphate.

Molecular Properties

Compound Nameheptyl nonyl phosphono phosphate
PubChem CID174822042
Molecular FormulaC16H36O7P2
Molecular Weight402.41 g/mol
Exact Mass402.19
IUPAC Nameheptyl nonyl phosphono phosphate
SMILESCCCCCCCCCOP(=O)(OCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C16H36O7P2/c1-3-5-7-9-10-12-14-16-22-25(20,23-24(17,18)19)21-15-13-11-8-6-4-2/h3-16H2,1-2H3,(H2,17,18,19)
InChIKeyJMLXQPFPTFZNPK-UHFFFAOYSA-N
XLogP5.96
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.96
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

dihexyl phosphono phosphate
CID 87086295
dodecyl phosphono tetradecyl phosphate
CID 175243600
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 heptyl nonyl phosphono phosphate?
The IUPAC name of heptyl nonyl phosphono phosphate (CID 174822042) is heptyl nonyl phosphono phosphate.
What is the SMILES notation for heptyl nonyl phosphono phosphate?
The canonical SMILES for heptyl nonyl phosphono phosphate is CCCCCCCCCOP(=O)(OCCCCCCC)OP(=O)(O)O.
What is the InChIKey of heptyl nonyl phosphono phosphate?
The InChIKey is JMLXQPFPTFZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O7P2/c1-3-5-7-9-10-12-14-16-22-25(20,23-24(17,18)19)21-15-13-11-8-6-4-2/h3-16H2,1-2H3,(H2,17,18,19).
What are the key properties of heptyl nonyl phosphono phosphate?
heptyl nonyl phosphono phosphate has a molecular weight of 402.41 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl nonyl phosphono phosphate is sourced from PubChem (CID 174822042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).