[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate

C19H36O9 — CID 131979537

IUPAC[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)COCC(O)COCC(O)COC(=O)C(C)CC
InChIInChI=1S/C19H36O9/c1-5-13(3)18(23)27-11-16(21)9-25-7-15(20)8-26-10-17(22)12-28-19(24)14(4)6-2/h13-17,20-22H,5-12H2,1-4H3
InChIKeyPMTSXXLFTOAIAY-UHFFFAOYSA-N
MW408.49 g/mol
LogP0.28
Rot. Bonds16

About [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate

[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate (PubChem CID 131979537) has the molecular formula C19H36O9 and a molecular weight of 408.49 g/mol. Its IUPAC name is [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
PubChem CID131979537
Molecular FormulaC19H36O9
Molecular Weight408.49 g/mol
Exact Mass408.24
IUPAC Name[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)COCC(O)COCC(O)COC(=O)C(C)CC
InChIInChI=1S/C19H36O9/c1-5-13(3)18(23)27-11-16(21)9-25-7-15(20)8-26-10-17(22)12-28-19(24)14(4)6-2/h13-17,20-22H,5-12H2,1-4H3
InChIKeyPMTSXXLFTOAIAY-UHFFFAOYSA-N
XLogP0.28
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate 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

(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[2-hydroxy-3-(methylamino)propyl] 2-methylbutanoate
CID 134215870
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716
sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 162453586
propyl (2R)-2-methylbutanoate
CID 86306230
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
2-propylpentyl 2-methylbutanoate
CID 155014190
2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propyl 2-methylbutanoate
CID 58444916
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate?
The IUPAC name of [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate (CID 131979537) is [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate.
What is the SMILES notation for [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate?
The canonical SMILES for [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate is CCC(C)C(=O)OCC(O)COCC(O)COCC(O)COC(=O)C(C)CC.
What is the InChIKey of [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate?
The InChIKey is PMTSXXLFTOAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O9/c1-5-13(3)18(23)27-11-16(21)9-25-7-15(20)8-26-10-17(22)12-28-19(24)14(4)6-2/h13-17,20-22H,5-12H2,1-4H3.
What are the key properties of [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate?
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate has a molecular weight of 408.49 g/mol, XLogP of 0.28, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate is sourced from PubChem (CID 131979537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).