disodium;dodecane;hydrogen phosphate;hydrate

C12H29Na2O5P — CID 172768251

IUPACdisodium;dodecane;hydrogen phosphate;hydrate
SMILESCCCCCCCCCCCC.O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C12H26.2Na.H3O4P.H2O/c1-3-5-7-9-11-12-10-8-6-4-2;;;1-5(2,3)4;/h3-12H2,1-2H3;;;(H3,1,2,3,4);1H2/q;2*+1;;/p-2
InChIKeyMPJRJUCRYVVXDI-UHFFFAOYSA-L
MW330.31 g/mol
LogP-4.08
Rot. Bonds9

About disodium;dodecane;hydrogen phosphate;hydrate

disodium;dodecane;hydrogen phosphate;hydrate (PubChem CID 172768251) has the molecular formula C12H29Na2O5P and a molecular weight of 330.31 g/mol. Its IUPAC name is disodium;dodecane;hydrogen phosphate;hydrate.

Molecular Properties

Compound Namedisodium;dodecane;hydrogen phosphate;hydrate
PubChem CID172768251
Molecular FormulaC12H29Na2O5P
Molecular Weight330.31 g/mol
Exact Mass330.15
IUPAC Namedisodium;dodecane;hydrogen phosphate;hydrate
SMILESCCCCCCCCCCCC.O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C12H26.2Na.H3O4P.H2O/c1-3-5-7-9-11-12-10-8-6-4-2;;;1-5(2,3)4;/h3-12H2,1-2H3;;;(H3,1,2,3,4);1H2/q;2*+1;;/p-2
InChIKeyMPJRJUCRYVVXDI-UHFFFAOYSA-L
XLogP-4.08
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 5-4.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 disodium;dodecane;hydrogen phosphate;hydrate?
The IUPAC name of disodium;dodecane;hydrogen phosphate;hydrate (CID 172768251) is disodium;dodecane;hydrogen phosphate;hydrate.
What is the SMILES notation for disodium;dodecane;hydrogen phosphate;hydrate?
The canonical SMILES for disodium;dodecane;hydrogen phosphate;hydrate is CCCCCCCCCCCC.O.O=P([O-])([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;dodecane;hydrogen phosphate;hydrate?
The InChIKey is MPJRJUCRYVVXDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26.2Na.H3O4P.H2O/c1-3-5-7-9-11-12-10-8-6-4-2;;;1-5(2,3)4;/h3-12H2,1-2H3;;;(H3,1,2,3,4);1H2/q;2*+1;;/p-2.
What are the key properties of disodium;dodecane;hydrogen phosphate;hydrate?
disodium;dodecane;hydrogen phosphate;hydrate has a molecular weight of 330.31 g/mol, XLogP of -4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecane;hydrogen phosphate;hydrate is sourced from PubChem (CID 172768251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).