sodium octadecoxy propyl phosphate

C21H44NaO5P — CID 170334947

IUPACsodium octadecoxy propyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOOP(=O)([O-])OCCC.[Na+]
InChIInChI=1S/C21H45O5P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-26-27(22,23)25-20-4-2;/h3-21H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyRSKGGDUURSATPJ-UHFFFAOYSA-M
MW430.54 g/mol
LogP4.10
Rot. Bonds22

About sodium octadecoxy propyl phosphate

sodium octadecoxy propyl phosphate (PubChem CID 170334947) has the molecular formula C21H44NaO5P and a molecular weight of 430.54 g/mol. Its IUPAC name is sodium octadecoxy propyl phosphate.

Molecular Properties

Compound Namesodium octadecoxy propyl phosphate
PubChem CID170334947
Molecular FormulaC21H44NaO5P
Molecular Weight430.54 g/mol
Exact Mass430.28
IUPAC Namesodium octadecoxy propyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOOP(=O)([O-])OCCC.[Na+]
InChIInChI=1S/C21H45O5P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-26-27(22,23)25-20-4-2;/h3-21H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyRSKGGDUURSATPJ-UHFFFAOYSA-M
XLogP4.10
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium bis(dioctadecyl phosphate)
CID 172826116
sodium butyl decyl phosphate
CID 174997110
diicosyl phosphate
CID 21219883
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
zinc bis(dinonyl phosphate)
CID 87237924
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
bis[2-(2-tridecoxyethoxy)ethyl] phosphate
CID 20977113
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402

Frequently Asked Questions

What is the IUPAC name of sodium octadecoxy propyl phosphate?
The IUPAC name of sodium octadecoxy propyl phosphate (CID 170334947) is sodium octadecoxy propyl phosphate.
What is the SMILES notation for sodium octadecoxy propyl phosphate?
The canonical SMILES for sodium octadecoxy propyl phosphate is CCCCCCCCCCCCCCCCCCOOP(=O)([O-])OCCC.[Na+].
What is the InChIKey of sodium octadecoxy propyl phosphate?
The InChIKey is RSKGGDUURSATPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H45O5P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-26-27(22,23)25-20-4-2;/h3-21H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium octadecoxy propyl phosphate?
sodium octadecoxy propyl phosphate has a molecular weight of 430.54 g/mol, XLogP of 4.10, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octadecoxy propyl phosphate is sourced from PubChem (CID 170334947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).