octadecyl phenyl phosphono phosphate

C24H44O7P2 — CID 174802974

IUPACoctadecyl phenyl phosphono phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(Oc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C24H44O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-33(28,31-32(25,26)27)30-24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H2,25,26,27)
InChIKeyNOHMIBDYPUUDBI-UHFFFAOYSA-N
MW506.56 g/mol
LogP8.56
Rot. Bonds22

About octadecyl phenyl phosphono phosphate

octadecyl phenyl phosphono phosphate (PubChem CID 174802974) has the molecular formula C24H44O7P2 and a molecular weight of 506.56 g/mol. Its IUPAC name is octadecyl phenyl phosphono phosphate.

Molecular Properties

Compound Nameoctadecyl phenyl phosphono phosphate
PubChem CID174802974
Molecular FormulaC24H44O7P2
Molecular Weight506.56 g/mol
Exact Mass506.26
IUPAC Nameoctadecyl phenyl phosphono phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(Oc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C24H44O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-33(28,31-32(25,26)27)30-24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H2,25,26,27)
InChIKeyNOHMIBDYPUUDBI-UHFFFAOYSA-N
XLogP8.56
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 58.56
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

hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
dihexyl phosphono phosphate
CID 87086295
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504
potassium;didodecyl phosphono phosphate;hydride
CID 175169291
benzyl phenyl phosphono phosphate
CID 150753839

Frequently Asked Questions

What is the IUPAC name of octadecyl phenyl phosphono phosphate?
The IUPAC name of octadecyl phenyl phosphono phosphate (CID 174802974) is octadecyl phenyl phosphono phosphate.
What is the SMILES notation for octadecyl phenyl phosphono phosphate?
The canonical SMILES for octadecyl phenyl phosphono phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(Oc1ccccc1)OP(=O)(O)O.
What is the InChIKey of octadecyl phenyl phosphono phosphate?
The InChIKey is NOHMIBDYPUUDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-33(28,31-32(25,26)27)30-24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H2,25,26,27).
What are the key properties of octadecyl phenyl phosphono phosphate?
octadecyl phenyl phosphono phosphate has a molecular weight of 506.56 g/mol, XLogP of 8.56, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl phenyl phosphono phosphate is sourced from PubChem (CID 174802974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).