2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate

C22H47O6P — CID 72941562

IUPAC2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOP(=O)(O)O
InChIInChI=1S/C22H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H2,23,24,25)
InChIKeyFHBWUDFPEANESE-UHFFFAOYSA-N
MW438.59 g/mol
LogP6.39
Rot. Bonds24

About 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate

2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate (PubChem CID 72941562) has the molecular formula C22H47O6P and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
PubChem CID72941562
Molecular FormulaC22H47O6P
Molecular Weight438.59 g/mol
Exact Mass438.31
IUPAC Name2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOP(=O)(O)O
InChIInChI=1S/C22H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H2,23,24,25)
InChIKeyFHBWUDFPEANESE-UHFFFAOYSA-N
XLogP6.39
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
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
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170842594
CID 170842594
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate?
The IUPAC name of 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate (CID 72941562) is 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate.
What is the SMILES notation for 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate?
The canonical SMILES for 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOCCOCCOP(=O)(O)O.
What is the InChIKey of 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate?
The InChIKey is FHBWUDFPEANESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H2,23,24,25).
What are the key properties of 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate?
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate has a molecular weight of 438.59 g/mol, XLogP of 6.39, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate is sourced from PubChem (CID 72941562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).