sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate

C16H36NaO6P — CID 175401625

IUPACsodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate
SMILESCCCCCCCCCCCC(OOP(=O)(O)O)OC(C)(C)C.[H-].[Na+]
InChIInChI=1S/C16H35O6P.Na.H/c1-5-6-7-8-9-10-11-12-13-14-15(20-16(2,3)4)21-22-23(17,18)19;;/h15H,5-14H2,1-4H3,(H2,17,18,19);;/q;+1;-1
InChIKeyZDWRGEQCIQJVNP-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.21
Rot. Bonds14

About sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate

sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate (PubChem CID 175401625) has the molecular formula C16H36NaO6P and a molecular weight of 378.42 g/mol. Its IUPAC name is sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate.

Molecular Properties

Compound Namesodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate
PubChem CID175401625
Molecular FormulaC16H36NaO6P
Molecular Weight378.42 g/mol
Exact Mass378.21
IUPAC Namesodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate
SMILESCCCCCCCCCCCC(OOP(=O)(O)O)OC(C)(C)C.[H-].[Na+]
InChIInChI=1S/C16H35O6P.Na.H/c1-5-6-7-8-9-10-11-12-13-14-15(20-16(2,3)4)21-22-23(17,18)19;;/h15H,5-14H2,1-4H3,(H2,17,18,19);;/q;+1;-1
InChIKeyZDWRGEQCIQJVNP-UHFFFAOYSA-N
XLogP2.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-butoxydodecoxy dihydrogen phosphate
CID 175269867
henicosan-4-yloxy dihydrogen phosphate
CID 175269887
(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
CID 87438922
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
sodium;hydride;tetradecyl dihydrogen phosphate
CID 173022959
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
1-dodecylsulfanylethoxy dihydrogen phosphate
CID 87744640
19-[(2-methylpropan-2-yl)oxy]heptatriacontane
CID 164814152
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dotriacontan-16-yl dihydrogen phosphate
CID 87532136

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate?
The IUPAC name of sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate (CID 175401625) is sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate.
What is the SMILES notation for sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate?
The canonical SMILES for sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate is CCCCCCCCCCCC(OOP(=O)(O)O)OC(C)(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate?
The InChIKey is ZDWRGEQCIQJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O6P.Na.H/c1-5-6-7-8-9-10-11-12-13-14-15(20-16(2,3)4)21-22-23(17,18)19;;/h15H,5-14H2,1-4H3,(H2,17,18,19);;/q;+1;-1.
What are the key properties of sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate?
sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate has a molecular weight of 378.42 g/mol, XLogP of 2.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate is sourced from PubChem (CID 175401625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).