tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid

C28H60O14 — CID 173109767

About tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid

tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid (PubChem CID 173109767) has the molecular formula C28H60O14 and a molecular weight of 620.77 g/mol. Its IUPAC name is tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid
• PubChem CID: 173109767
• Molecular Formula: C28H60O14
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.40
• IUPAC Name: tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid
• SMILES: CC(=CC(C)C(CO)(CO)CO)C(=O)O.CCC(CO)(CO)CO.CCC(CO)(CO)CO.CCC(CO)(CO)CO
• InChI: InChI=1S/C10H18O5.3C6H14O3/c1-7(9(14)15)3-8(2)10(4-11,5-12)6-13;3*1-2-6(3-7,4-8)5-9/h3,8,11-13H,4-6H2,1-2H3,(H,14,15);3*7-9H,2-5H2,1H3
• InChIKey: NUQDDWLPBLIDBL-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 280.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

The IUPAC name of tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid (CID 173109767) is tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid.

What is the SMILES notation for tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

The canonical SMILES for tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid is CC(=CC(C)C(CO)(CO)CO)C(=O)O.CCC(CO)(CO)CO.CCC(CO)(CO)CO.CCC(CO)(CO)CO.

What is the InChIKey of tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

The InChIKey is NUQDDWLPBLIDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.3C6H14O3/c1-7(9(14)15)3-8(2)10(4-11,5-12)6-13;3*1-2-6(3-7,4-8)5-9/h3,8,11-13H,4-6H2,1-2H3,(H,14,15);3*7-9H,2-5H2,1H3.

What are the key properties of tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid has a molecular weight of 620.77 g/mol, XLogP of -2.30, 18 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid is sourced from PubChem (CID 173109767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).