bis(2-octadecoxyethyl) hydrogen phosphate

C40H83O6P — CID 57299614

IUPACbis(2-octadecoxyethyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(O)OCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37-39-45-47(41,42)46-40-38-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,41,42)
InChIKeyOMHKZCLEFKCOJN-UHFFFAOYSA-N
MW691.07 g/mol
LogP13.68
Rot. Bonds42

About bis(2-octadecoxyethyl) hydrogen phosphate

bis(2-octadecoxyethyl) hydrogen phosphate (PubChem CID 57299614) has the molecular formula C40H83O6P and a molecular weight of 691.07 g/mol. Its IUPAC name is bis(2-octadecoxyethyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-octadecoxyethyl) hydrogen phosphate
PubChem CID57299614
Molecular FormulaC40H83O6P
Molecular Weight691.07 g/mol
Exact Mass690.59
IUPAC Namebis(2-octadecoxyethyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(O)OCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37-39-45-47(41,42)46-40-38-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,41,42)
InChIKeyOMHKZCLEFKCOJN-UHFFFAOYSA-N
XLogP13.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.07
LogP ≤ 513.68
H-Bond Donors ≤ 51
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

bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
CID 58922567
CID 58922567
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164

Frequently Asked Questions

What is the IUPAC name of bis(2-octadecoxyethyl) hydrogen phosphate?
The IUPAC name of bis(2-octadecoxyethyl) hydrogen phosphate (CID 57299614) is bis(2-octadecoxyethyl) hydrogen phosphate.
What is the SMILES notation for bis(2-octadecoxyethyl) hydrogen phosphate?
The canonical SMILES for bis(2-octadecoxyethyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)OCCOCCCCCCCCCCCCCCCCCC.
What is the InChIKey of bis(2-octadecoxyethyl) hydrogen phosphate?
The InChIKey is OMHKZCLEFKCOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-37-39-45-47(41,42)46-40-38-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,41,42).
What are the key properties of bis(2-octadecoxyethyl) hydrogen phosphate?
bis(2-octadecoxyethyl) hydrogen phosphate has a molecular weight of 691.07 g/mol, XLogP of 13.68, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octadecoxyethyl) hydrogen phosphate is sourced from PubChem (CID 57299614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).