sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate

C35H70NaO5P — CID 23698434

IUPACsodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COP(=O)([O-])OCC1CO1.[Na+]
InChIInChI=1S/C35H71O5P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(31-39-41(36,37)40-33-35-32-38-35)29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h34-35H,3-33H2,1-2H3,(H,36,37);/q;+1/p-1
InChIKeyJMYJYEJODRIBJY-UHFFFAOYSA-M
MW624.90 g/mol
LogP8.47
Rot. Bonds34

About sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate

sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate (PubChem CID 23698434) has the molecular formula C35H70NaO5P and a molecular weight of 624.90 g/mol. Its IUPAC name is sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate.

Molecular Properties

Compound Namesodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate
PubChem CID23698434
Molecular FormulaC35H70NaO5P
Molecular Weight624.90 g/mol
Exact Mass624.49
IUPAC Namesodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COP(=O)([O-])OCC1CO1.[Na+]
InChIInChI=1S/C35H71O5P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(31-39-41(36,37)40-33-35-32-38-35)29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h34-35H,3-33H2,1-2H3,(H,36,37);/q;+1/p-1
InChIKeyJMYJYEJODRIBJY-UHFFFAOYSA-M
XLogP8.47
TPSA71.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.90
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

magnesium 2-decyltetradecyl phosphate
CID 172850772
dipotassium;2-hexyldecyl phosphate
CID 56842986
dipotassium;2-butyldecyl phosphate
CID 172796853
trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
CID 172746408
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
CID 11072206
disodium;2-propylhexyl phosphate
CID 153363799
bis(2-methylhexyl) oxiran-2-ylmethyl phosphate
CID 71330005

Frequently Asked Questions

What is the IUPAC name of sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate?
The IUPAC name of sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate (CID 23698434) is sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate.
What is the SMILES notation for sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate?
The canonical SMILES for sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COP(=O)([O-])OCC1CO1.[Na+].
What is the InChIKey of sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate?
The InChIKey is JMYJYEJODRIBJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H71O5P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(31-39-41(36,37)40-33-35-32-38-35)29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h34-35H,3-33H2,1-2H3,(H,36,37);/q;+1/p-1.
What are the key properties of sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate?
sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate has a molecular weight of 624.90 g/mol, XLogP of 8.47, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate is sourced from PubChem (CID 23698434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).