2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol

C48H104O28 — CID 159453764

About 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol

2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol (PubChem CID 159453764) has the molecular formula C48H104O28 and a molecular weight of 1129.33 g/mol. Its IUPAC name is 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol
• PubChem CID: 159453764
• Molecular Formula: C48H104O28
• Molecular Weight: 1129.33 g/mol
• Exact Mass: 1128.67
• IUPAC Name: 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol
• SMILES: CCC(CO)(CO)CO.CCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO.CCC(O)COCC(O)CO.CCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
• InChI: InChI=1S/C19H40O12.C16H34O9.C7H16O4.C6H14O3/c1-2-14(21)4-27-6-16(23)8-29-10-18(25)12-31-13-19(26)11-30-9-17(24)7-28-5-15(22)3-20;1-2-14(3-17,4-18)10-24-12-16(8-22,9-23)13-25-11-15(5-19,6-20)7-21;1-2-6(9)4-11-5-7(10)3-8;1-2-6(3-7,4-8)5-9/h14-26H,2-13H2,1H3;17-23H,2-13H2,1H3;6-10H,2-5H2,1H3;7-9H,2-5H2,1H3
• InChIKey: LTRZOHKDHMTIAH-UHFFFAOYSA-N
• XLogP: -7.54
• TPSA: 478.44 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.33
LogP ≤ 5	-7.54
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol?

The IUPAC name of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol (CID 159453764) is 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol.

What is the SMILES notation for 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol?

The canonical SMILES for 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol is CCC(CO)(CO)CO.CCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO.CCC(O)COCC(O)CO.CCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO.

What is the InChIKey of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol?

The InChIKey is LTRZOHKDHMTIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O12.C16H34O9.C7H16O4.C6H14O3/c1-2-14(21)4-27-6-16(23)8-29-10-18(25)12-31-13-19(26)11-30-9-17(24)7-28-5-15(22)3-20;1-2-14(3-17,4-18)10-24-12-16(8-22,9-23)13-25-11-15(5-19,6-20)7-21;1-2-6(9)4-11-5-7(10)3-8;1-2-6(3-7,4-8)5-9/h14-26H,2-13H2,1H3;17-23H,2-13H2,1H3;6-10H,2-5H2,1H3;7-9H,2-5H2,1H3.

What are the key properties of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol?

2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol has a molecular weight of 1129.33 g/mol, XLogP of -7.54, 48 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol is sourced from PubChem (CID 159453764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).