sodium;butane;dodecyl dihydrogen phosphate

C16H36NaO4P — CID 175962348

IUPACsodium;butane;dodecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)O.[CH2-]CCC.[Na+]
InChIInChI=1S/C12H27O4P.C4H9.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-2;/h2-12H2,1H3,(H2,13,14,15);1,3-4H2,2H3;/q;-1;+1
InChIKeyUELLTRFJCBBCON-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.64
Rot. Bonds13

About sodium;butane;dodecyl dihydrogen phosphate

sodium;butane;dodecyl dihydrogen phosphate (PubChem CID 175962348) has the molecular formula C16H36NaO4P and a molecular weight of 346.42 g/mol. Its IUPAC name is sodium;butane;dodecyl dihydrogen phosphate.

Molecular Properties

Compound Namesodium;butane;dodecyl dihydrogen phosphate
PubChem CID175962348
Molecular FormulaC16H36NaO4P
Molecular Weight346.42 g/mol
Exact Mass346.22
IUPAC Namesodium;butane;dodecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)O.[CH2-]CCC.[Na+]
InChIInChI=1S/C12H27O4P.C4H9.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-2;/h2-12H2,1H3,(H2,13,14,15);1,3-4H2,2H3;/q;-1;+1
InChIKeyUELLTRFJCBBCON-UHFFFAOYSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;tetradecyl dihydrogen phosphate
CID 173022959
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexyl dihydrogen phosphate;neodymium
CID 174801976
iron;octadecyl dihydrogen phosphate
CID 175059517
azane;octadecyl dihydrogen phosphate
CID 87905459
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009

Frequently Asked Questions

What is the IUPAC name of sodium;butane;dodecyl dihydrogen phosphate?
The IUPAC name of sodium;butane;dodecyl dihydrogen phosphate (CID 175962348) is sodium;butane;dodecyl dihydrogen phosphate.
What is the SMILES notation for sodium;butane;dodecyl dihydrogen phosphate?
The canonical SMILES for sodium;butane;dodecyl dihydrogen phosphate is CCCCCCCCCCCCOP(=O)(O)O.[CH2-]CCC.[Na+].
What is the InChIKey of sodium;butane;dodecyl dihydrogen phosphate?
The InChIKey is UELLTRFJCBBCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P.C4H9.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-4-2;/h2-12H2,1H3,(H2,13,14,15);1,3-4H2,2H3;/q;-1;+1.
What are the key properties of sodium;butane;dodecyl dihydrogen phosphate?
sodium;butane;dodecyl dihydrogen phosphate has a molecular weight of 346.42 g/mol, XLogP of 2.64, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butane;dodecyl dihydrogen phosphate is sourced from PubChem (CID 175962348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).