hexadecyl hexyl hydrogen phosphate

C22H47O4P — CID 15132676

IUPAChexadecyl hexyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCC
InChIInChI=1S/C22H47O4P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-26-27(23,24)25-21-19-8-6-4-2/h3-22H2,1-2H3,(H,23,24)
InChIKeyOOELNSHPGBMKFP-UHFFFAOYSA-N
MW406.59 g/mol
LogP8.18
Rot. Bonds22

About hexadecyl hexyl hydrogen phosphate

hexadecyl hexyl hydrogen phosphate (PubChem CID 15132676) has the molecular formula C22H47O4P and a molecular weight of 406.59 g/mol. Its IUPAC name is hexadecyl hexyl hydrogen phosphate.

Molecular Properties

Compound Namehexadecyl hexyl hydrogen phosphate
PubChem CID15132676
Molecular FormulaC22H47O4P
Molecular Weight406.59 g/mol
Exact Mass406.32
IUPAC Namehexadecyl hexyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCC
InChIInChI=1S/C22H47O4P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-26-27(23,24)25-21-19-8-6-4-2/h3-22H2,1-2H3,(H,23,24)
InChIKeyOOELNSHPGBMKFP-UHFFFAOYSA-N
XLogP8.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
acetic acid;dioctyl hydrogen phosphate
CID 175176967
dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
CID 87504266
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of hexadecyl hexyl hydrogen phosphate?
The IUPAC name of hexadecyl hexyl hydrogen phosphate (CID 15132676) is hexadecyl hexyl hydrogen phosphate.
What is the SMILES notation for hexadecyl hexyl hydrogen phosphate?
The canonical SMILES for hexadecyl hexyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCC.
What is the InChIKey of hexadecyl hexyl hydrogen phosphate?
The InChIKey is OOELNSHPGBMKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O4P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-26-27(23,24)25-21-19-8-6-4-2/h3-22H2,1-2H3,(H,23,24).
What are the key properties of hexadecyl hexyl hydrogen phosphate?
hexadecyl hexyl hydrogen phosphate has a molecular weight of 406.59 g/mol, XLogP of 8.18, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl hexyl hydrogen phosphate is sourced from PubChem (CID 15132676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).