bis[2-(2-tridecoxyethoxy)ethyl] phosphate

C34H70O8P- — CID 20977113

IUPACbis[2-(2-tridecoxyethoxy)ethyl] phosphate
SMILESCCCCCCCCCCCCCOCCOCCOP(=O)([O-])OCCOCCOCCCCCCCCCCCCC
InChIInChI=1S/C34H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-27-29-39-31-33-41-43(35,36)42-34-32-40-30-28-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,35,36)/p-1
InChIKeyFGSBZAZJWFNVCX-UHFFFAOYSA-M
MW637.90 g/mol
LogP9.18
Rot. Bonds38

About bis[2-(2-tridecoxyethoxy)ethyl] phosphate

bis[2-(2-tridecoxyethoxy)ethyl] phosphate (PubChem CID 20977113) has the molecular formula C34H70O8P- and a molecular weight of 637.90 g/mol. Its IUPAC name is bis[2-(2-tridecoxyethoxy)ethyl] phosphate.

Molecular Properties

Compound Namebis[2-(2-tridecoxyethoxy)ethyl] phosphate
PubChem CID20977113
Molecular FormulaC34H70O8P-
Molecular Weight637.90 g/mol
Exact Mass637.48
IUPAC Namebis[2-(2-tridecoxyethoxy)ethyl] phosphate
SMILESCCCCCCCCCCCCCOCCOCCOP(=O)([O-])OCCOCCOCCCCCCCCCCCCC
InChIInChI=1S/C34H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-27-29-39-31-33-41-43(35,36)42-34-32-40-30-28-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,35,36)/p-1
InChIKeyFGSBZAZJWFNVCX-UHFFFAOYSA-M
XLogP9.18
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.90
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-butoxyethyl) phosphate
CID 139596269
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
diicosyl phosphate
CID 21219883
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl hydrogen phosphate
CID 21121356
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 21116399

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-tridecoxyethoxy)ethyl] phosphate?
The IUPAC name of bis[2-(2-tridecoxyethoxy)ethyl] phosphate (CID 20977113) is bis[2-(2-tridecoxyethoxy)ethyl] phosphate.
What is the SMILES notation for bis[2-(2-tridecoxyethoxy)ethyl] phosphate?
The canonical SMILES for bis[2-(2-tridecoxyethoxy)ethyl] phosphate is CCCCCCCCCCCCCOCCOCCOP(=O)([O-])OCCOCCOCCCCCCCCCCCCC.
What is the InChIKey of bis[2-(2-tridecoxyethoxy)ethyl] phosphate?
The InChIKey is FGSBZAZJWFNVCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-27-29-39-31-33-41-43(35,36)42-34-32-40-30-28-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,35,36)/p-1.
What are the key properties of bis[2-(2-tridecoxyethoxy)ethyl] phosphate?
bis[2-(2-tridecoxyethoxy)ethyl] phosphate has a molecular weight of 637.90 g/mol, XLogP of 9.18, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-tridecoxyethoxy)ethyl] phosphate is sourced from PubChem (CID 20977113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).