sodium methyl octadecanoyl phosphate

C19H38NaO5P — CID 172713208

IUPACsodium methyl octadecanoyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC.[Na+]
InChIInChI=1S/C19H39O5P.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)24-25(21,22)23-2;/h3-18H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyFNDLBPYUBWKXRI-UHFFFAOYSA-M
MW400.47 g/mol
LogP2.91
Rot. Bonds18

About sodium methyl octadecanoyl phosphate

sodium methyl octadecanoyl phosphate (PubChem CID 172713208) has the molecular formula C19H38NaO5P and a molecular weight of 400.47 g/mol. Its IUPAC name is sodium methyl octadecanoyl phosphate.

Molecular Properties

Compound Namesodium methyl octadecanoyl phosphate
PubChem CID172713208
Molecular FormulaC19H38NaO5P
Molecular Weight400.47 g/mol
Exact Mass400.24
IUPAC Namesodium methyl octadecanoyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC.[Na+]
InChIInChI=1S/C19H39O5P.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)24-25(21,22)23-2;/h3-18H2,1-2H3,(H,21,22);/q;+1/p-1
InChIKeyFNDLBPYUBWKXRI-UHFFFAOYSA-M
XLogP2.91
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium methyl octadecanoyl phosphate?
The IUPAC name of sodium methyl octadecanoyl phosphate (CID 172713208) is sodium methyl octadecanoyl phosphate.
What is the SMILES notation for sodium methyl octadecanoyl phosphate?
The canonical SMILES for sodium methyl octadecanoyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC.[Na+].
What is the InChIKey of sodium methyl octadecanoyl phosphate?
The InChIKey is FNDLBPYUBWKXRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39O5P.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)24-25(21,22)23-2;/h3-18H2,1-2H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium methyl octadecanoyl phosphate?
sodium methyl octadecanoyl phosphate has a molecular weight of 400.47 g/mol, XLogP of 2.91, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl octadecanoyl phosphate is sourced from PubChem (CID 172713208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).