2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one

C39H64O29 — CID 159211624

About 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one

2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one (PubChem CID 159211624) has the molecular formula C39H64O29 and a molecular weight of 996.91 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one
• PubChem CID: 159211624
• Molecular Formula: C39H64O29
• Molecular Weight: 996.91 g/mol
• Exact Mass: 996.35
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one
• SMILES: CC(O)C(=O)O.CC(OC(=O)CO)C(=O)OCC(COC(=O)C(C)OC(=O)CO)(COC(=O)C(C)OC(=O)CO)COC(=O)C(C)OC(=O)CO.O=C1CCCCCO1.OCC(CO)(CO)CO
• InChI: InChI=1S/C25H36O20.C6H10O2.C5H12O4.C3H6O3/c1-13(42-17(30)5-26)21(34)38-9-25(10-39-22(35)14(2)43-18(31)6-27,11-40-23(36)15(3)44-19(32)7-28)12-41-24(37)16(4)45-20(33)8-29;7-6-4-2-1-3-5-8-6;6-1-5(2-7,3-8)4-9;1-2(4)3(5)6/h13-16,26-29H,5-12H2,1-4H3;1-5H2;6-9H,1-4H2;2,4H,1H3,(H,5,6)
• InChIKey: KQOGDKLYHFPNCO-UHFFFAOYSA-N
• XLogP: -5.66
• TPSA: 456.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.91
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one (CID 159211624) is 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one.

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one is CC(O)C(=O)O.CC(OC(=O)CO)C(=O)OCC(COC(=O)C(C)OC(=O)CO)(COC(=O)C(C)OC(=O)CO)COC(=O)C(C)OC(=O)CO.O=C1CCCCCO1.OCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one?

The InChIKey is KQOGDKLYHFPNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O20.C6H10O2.C5H12O4.C3H6O3/c1-13(42-17(30)5-26)21(34)38-9-25(10-39-22(35)14(2)43-18(31)6-27,11-40-23(36)15(3)44-19(32)7-28)12-41-24(37)16(4)45-20(33)8-29;7-6-4-2-1-3-5-8-6;6-1-5(2-7,3-8)4-9;1-2(4)3(5)6/h13-16,26-29H,5-12H2,1-4H3;1-5H2;6-9H,1-4H2;2,4H,1H3,(H,5,6).

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one?

2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one has a molecular weight of 996.91 g/mol, XLogP of -5.66, 25 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate;2-hydroxypropanoic acid;oxepan-2-one is sourced from PubChem (CID 159211624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).