trisodium;6-methylheptan-1-ol;phosphate

C8H18Na3O5P — CID 174850662

IUPACtrisodium;6-methylheptan-1-ol;phosphate
SMILESCC(C)CCCCCO.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H18O.3Na.H3O4P/c1-8(2)6-4-3-5-7-9;;;;1-5(2,3)4/h8-9H,3-7H2,1-2H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyXLFSNKGFBGDKEX-UHFFFAOYSA-K
MW294.17 g/mol
LogP-9.62
Rot. Bonds5

About trisodium;6-methylheptan-1-ol;phosphate

trisodium;6-methylheptan-1-ol;phosphate (PubChem CID 174850662) has the molecular formula C8H18Na3O5P and a molecular weight of 294.17 g/mol. Its IUPAC name is trisodium;6-methylheptan-1-ol;phosphate.

Molecular Properties

Compound Nametrisodium;6-methylheptan-1-ol;phosphate
PubChem CID174850662
Molecular FormulaC8H18Na3O5P
Molecular Weight294.17 g/mol
Exact Mass294.06
IUPAC Nametrisodium;6-methylheptan-1-ol;phosphate
SMILESCC(C)CCCCCO.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H18O.3Na.H3O4P/c1-8(2)6-4-3-5-7-9;;;;1-5(2,3)4/h8-9H,3-7H2,1-2H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyXLFSNKGFBGDKEX-UHFFFAOYSA-K
XLogP-9.62
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 5-9.62
H-Bond Donors ≤ 51
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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Related Compounds

6-methylheptan-1-ol;phosphoric acid
CID 138394969
6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290
sodium;hydride;8-methylnonan-1-ol
CID 175362951
alumane;6-methylheptan-1-ol
CID 174615736
CID 172760633
CID 172760633
16-methylheptadecan-1-ol;titanium
CID 151630620
3-methylbutan-1-ol;9-methyldecan-1-ol;11-methyldodecan-1-ol;6-methylheptan-1-ol;5-methylhexan-1-ol;8-methylnonan-1-ol;7-methyloctan-1-ol;4-methylpentan-1-ol;12-methyltridecan-1-ol;10-methylundecan-1-ol
CID 161175838
CID 6335748
CID 6335748
bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide
CID 175523353
tris(5-methylhexan-1-ol);titanium;dihydrate
CID 175523388
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383
17-methyloctadecane-1,11-diol
CID 91311361

Frequently Asked Questions

What is the IUPAC name of trisodium;6-methylheptan-1-ol;phosphate?
The IUPAC name of trisodium;6-methylheptan-1-ol;phosphate (CID 174850662) is trisodium;6-methylheptan-1-ol;phosphate.
What is the SMILES notation for trisodium;6-methylheptan-1-ol;phosphate?
The canonical SMILES for trisodium;6-methylheptan-1-ol;phosphate is CC(C)CCCCCO.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;6-methylheptan-1-ol;phosphate?
The InChIKey is XLFSNKGFBGDKEX-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H18O.3Na.H3O4P/c1-8(2)6-4-3-5-7-9;;;;1-5(2,3)4/h8-9H,3-7H2,1-2H3;;;;(H3,1,2,3,4)/q;3*+1;/p-3.
What are the key properties of trisodium;6-methylheptan-1-ol;phosphate?
trisodium;6-methylheptan-1-ol;phosphate has a molecular weight of 294.17 g/mol, XLogP of -9.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;6-methylheptan-1-ol;phosphate is sourced from PubChem (CID 174850662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).