disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol

C18H37Na2O10P — CID 174684691

IUPACdisodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol
SMILESCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])[O-].OCC(O)CO.[Na+].[Na+]
InChIInChI=1S/C15H31O7P.C3H8O3.2Na/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20;4-1-3(6)2-5;;/h14,16H,2-13H2,1H3,(H2,18,19,20);3-6H,1-2H2;;/q;;2*+1/p-2
InChIKeyMHZWEPGYFOXEIK-UHFFFAOYSA-L
MW490.44 g/mol
LogP-6.00
Rot. Bonds17

About disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol

disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol (PubChem CID 174684691) has the molecular formula C18H37Na2O10P and a molecular weight of 490.44 g/mol. Its IUPAC name is disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol.

Molecular Properties

Compound Namedisodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol
PubChem CID174684691
Molecular FormulaC18H37Na2O10P
Molecular Weight490.44 g/mol
Exact Mass490.19
IUPAC Namedisodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol
SMILESCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])[O-].OCC(O)CO.[Na+].[Na+]
InChIInChI=1S/C15H31O7P.C3H8O3.2Na/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20;4-1-3(6)2-5;;/h14,16H,2-13H2,1H3,(H2,18,19,20);3-6H,1-2H2;;/q;;2*+1/p-2
InChIKeyMHZWEPGYFOXEIK-UHFFFAOYSA-L
XLogP-6.00
TPSA179.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 5-6.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
CID 146036944
[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 129320279
sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate
CID 101184896
sodium [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] hydrogen phosphate
CID 101184897
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
CID 139035771
[(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid
CID 101486994
2,3-dihydroxypropyl tetracosanoate
CID 14542801

Frequently Asked Questions

What is the IUPAC name of disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol?
The IUPAC name of disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol (CID 174684691) is disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol.
What is the SMILES notation for disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol?
The canonical SMILES for disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol is CCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])[O-].OCC(O)CO.[Na+].[Na+].
What is the InChIKey of disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol?
The InChIKey is MHZWEPGYFOXEIK-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H31O7P.C3H8O3.2Na/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20;4-1-3(6)2-5;;/h14,16H,2-13H2,1H3,(H2,18,19,20);3-6H,1-2H2;;/q;;2*+1/p-2.
What are the key properties of disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol?
disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol has a molecular weight of 490.44 g/mol, XLogP of -6.00, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol is sourced from PubChem (CID 174684691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).