2-hydroxybutyl 2-methylbutyl hydrogen phosphate

C9H21O5P — CID 59770810

IUPAC2-hydroxybutyl 2-methylbutyl hydrogen phosphate
SMILESCCC(C)COP(=O)(O)OCC(O)CC
InChIInChI=1S/C9H21O5P/c1-4-8(3)6-13-15(11,12)14-7-9(10)5-2/h8-10H,4-7H2,1-3H3,(H,11,12)
InChIKeyBTNQJIVRDSAVOX-UHFFFAOYSA-N
MW240.24 g/mol
LogP1.94
Rot. Bonds8

About 2-hydroxybutyl 2-methylbutyl hydrogen phosphate

2-hydroxybutyl 2-methylbutyl hydrogen phosphate (PubChem CID 59770810) has the molecular formula C9H21O5P and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-hydroxybutyl 2-methylbutyl hydrogen phosphate.

Molecular Properties

Compound Name2-hydroxybutyl 2-methylbutyl hydrogen phosphate
PubChem CID59770810
Molecular FormulaC9H21O5P
Molecular Weight240.24 g/mol
Exact Mass240.11
IUPAC Name2-hydroxybutyl 2-methylbutyl hydrogen phosphate
SMILESCCC(C)COP(=O)(O)OCC(O)CC
InChIInChI=1S/C9H21O5P/c1-4-8(3)6-13-15(11,12)14-7-9(10)5-2/h8-10H,4-7H2,1-3H3,(H,11,12)
InChIKeyBTNQJIVRDSAVOX-UHFFFAOYSA-N
XLogP1.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

fluoro(2-methylbutoxy)phosphinic acid
CID 175014700
2-methyl-1-[methyl(2-methylbutoxy)phosphoryl]oxybutane
CID 170850967
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
CID 175855975
CID 175855975
(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate
CID 20603386
diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane
CID 157391095
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 156954558
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylicosanoate
CID 131784154
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate
CID 131791515
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131789092
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131788574

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-methylbutyl hydrogen phosphate?
The IUPAC name of 2-hydroxybutyl 2-methylbutyl hydrogen phosphate (CID 59770810) is 2-hydroxybutyl 2-methylbutyl hydrogen phosphate.
What is the SMILES notation for 2-hydroxybutyl 2-methylbutyl hydrogen phosphate?
The canonical SMILES for 2-hydroxybutyl 2-methylbutyl hydrogen phosphate is CCC(C)COP(=O)(O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 2-methylbutyl hydrogen phosphate?
The InChIKey is BTNQJIVRDSAVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O5P/c1-4-8(3)6-13-15(11,12)14-7-9(10)5-2/h8-10H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-hydroxybutyl 2-methylbutyl hydrogen phosphate?
2-hydroxybutyl 2-methylbutyl hydrogen phosphate has a molecular weight of 240.24 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-methylbutyl hydrogen phosphate is sourced from PubChem (CID 59770810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).