propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate

C12H25O6P — CID 123477427

IUPACpropan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate
SMILESCCC(CC)COP(=O)(O)OC(C)C(=O)OC(C)C
InChIInChI=1S/C12H25O6P/c1-6-11(7-2)8-16-19(14,15)18-10(5)12(13)17-9(3)4/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyZDYSFLXZIHLDCJ-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.90
Rot. Bonds9

About propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate

propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate (PubChem CID 123477427) has the molecular formula C12H25O6P and a molecular weight of 296.30 g/mol. Its IUPAC name is propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate
PubChem CID123477427
Molecular FormulaC12H25O6P
Molecular Weight296.30 g/mol
Exact Mass296.14
IUPAC Namepropan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate
SMILESCCC(CC)COP(=O)(O)OC(C)C(=O)OC(C)C
InChIInChI=1S/C12H25O6P/c1-6-11(7-2)8-16-19(14,15)18-10(5)12(13)17-9(3)4/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyZDYSFLXZIHLDCJ-UHFFFAOYSA-N
XLogP2.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-ethylbutoxy)-1-oxopropan-2-yl]oxyphosphonamidic acid
CID 166731877
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
[2-hydroxy-3-[hydroxy(propan-2-yloxy)phosphoryl]oxypropyl] 2-methylpropanoate
CID 90700540
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
CID 88798644
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
2-ethylbutyl 2-methylpropanoate
CID 551315
bis(2-ethylbutyl) butanedioate
CID 87567542
propan-2-yl 2-(ethoxymethyl)-3-methylpentanoate
CID 139783105
2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate
CID 159554898
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate?
The IUPAC name of propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate (CID 123477427) is propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate.
What is the SMILES notation for propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate?
The canonical SMILES for propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate is CCC(CC)COP(=O)(O)OC(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate?
The InChIKey is ZDYSFLXZIHLDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O6P/c1-6-11(7-2)8-16-19(14,15)18-10(5)12(13)17-9(3)4/h9-11H,6-8H2,1-5H3,(H,14,15).
What are the key properties of propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate?
propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate has a molecular weight of 296.30 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-ethylbutoxy(hydroxy)phosphoryl]oxypropanoate is sourced from PubChem (CID 123477427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).