disodium;2-methylpropyl phosphate

C4H9Na2O4P — CID 140738801

IUPACdisodium;2-methylpropyl phosphate
SMILESCC(C)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H11O4P.2Na/c1-4(2)3-8-9(5,6)7;;/h4H,3H2,1-2H3,(H2,5,6,7);;/q;2*+1/p-2
InChIKeyWKUTWFJCICCFBL-UHFFFAOYSA-L
MW198.07 g/mol
LogP-6.50
Rot. Bonds3

About disodium;2-methylpropyl phosphate

disodium;2-methylpropyl phosphate (PubChem CID 140738801) has the molecular formula C4H9Na2O4P and a molecular weight of 198.07 g/mol. Its IUPAC name is disodium;2-methylpropyl phosphate.

Molecular Properties

Compound Namedisodium;2-methylpropyl phosphate
PubChem CID140738801
Molecular FormulaC4H9Na2O4P
Molecular Weight198.07 g/mol
Exact Mass198.00
IUPAC Namedisodium;2-methylpropyl phosphate
SMILESCC(C)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H11O4P.2Na/c1-4(2)3-8-9(5,6)7;;/h4H,3H2,1-2H3,(H2,5,6,7);;/q;2*+1/p-2
InChIKeyWKUTWFJCICCFBL-UHFFFAOYSA-L
XLogP-6.50
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.07
LogP ≤ 5-6.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-methylpropyl phosphate?
The IUPAC name of disodium;2-methylpropyl phosphate (CID 140738801) is disodium;2-methylpropyl phosphate.
What is the SMILES notation for disodium;2-methylpropyl phosphate?
The canonical SMILES for disodium;2-methylpropyl phosphate is CC(C)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-methylpropyl phosphate?
The InChIKey is WKUTWFJCICCFBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H11O4P.2Na/c1-4(2)3-8-9(5,6)7;;/h4H,3H2,1-2H3,(H2,5,6,7);;/q;2*+1/p-2.
What are the key properties of disodium;2-methylpropyl phosphate?
disodium;2-methylpropyl phosphate has a molecular weight of 198.07 g/mol, XLogP of -6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methylpropyl phosphate is sourced from PubChem (CID 140738801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).