disodium;2-propylhexyl phosphate

C9H19Na2O4P — CID 153363799

IUPACdisodium;2-propylhexyl phosphate
SMILESCCCCC(CCC)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H21O4P.2Na/c1-3-5-7-9(6-4-2)8-13-14(10,11)12;;/h9H,3-8H2,1-2H3,(H2,10,11,12);;/q;2*+1/p-2
InChIKeyVTIFIVCIJOPMNG-UHFFFAOYSA-L
MW268.20 g/mol
LogP-4.55
Rot. Bonds8

About disodium;2-propylhexyl phosphate

disodium;2-propylhexyl phosphate (PubChem CID 153363799) has the molecular formula C9H19Na2O4P and a molecular weight of 268.20 g/mol. Its IUPAC name is disodium;2-propylhexyl phosphate.

Molecular Properties

Compound Namedisodium;2-propylhexyl phosphate
PubChem CID153363799
Molecular FormulaC9H19Na2O4P
Molecular Weight268.20 g/mol
Exact Mass268.08
IUPAC Namedisodium;2-propylhexyl phosphate
SMILESCCCCC(CCC)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C9H21O4P.2Na/c1-3-5-7-9(6-4-2)8-13-14(10,11)12;;/h9H,3-8H2,1-2H3,(H2,10,11,12);;/q;2*+1/p-2
InChIKeyVTIFIVCIJOPMNG-UHFFFAOYSA-L
XLogP-4.55
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 5-4.55
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-propylhexyl phosphate?
The IUPAC name of disodium;2-propylhexyl phosphate (CID 153363799) is disodium;2-propylhexyl phosphate.
What is the SMILES notation for disodium;2-propylhexyl phosphate?
The canonical SMILES for disodium;2-propylhexyl phosphate is CCCCC(CCC)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-propylhexyl phosphate?
The InChIKey is VTIFIVCIJOPMNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H21O4P.2Na/c1-3-5-7-9(6-4-2)8-13-14(10,11)12;;/h9H,3-8H2,1-2H3,(H2,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2-propylhexyl phosphate?
disodium;2-propylhexyl phosphate has a molecular weight of 268.20 g/mol, XLogP of -4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-propylhexyl phosphate is sourced from PubChem (CID 153363799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).