2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)

C73H116O16 — CID 53442841

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) (PubChem CID 53442841) has the molecular formula C73H116O16 and a molecular weight of 1249.72 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid).

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
• PubChem CID: 53442841
• Molecular Formula: C73H116O16
• Molecular Weight: 1249.72 g/mol
• Exact Mass: 1248.83
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
• SMILES: CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.OCC(CO)(CO)CO
• InChI: InChI=1S/4C17H26O3.C5H12O4/c4*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;6-1-5(2-7,3-8)4-9/h4*9-10,20H,7-8H2,1-6H3,(H,18,19);6-9H,1-4H2
• InChIKey: WWKIBJJAMYXFIK-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 311.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.72
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) (CID 53442841) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid).

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.OCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?

The InChIKey is WWKIBJJAMYXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H26O3.C5H12O4/c4*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;6-1-5(2-7,3-8)4-9/h4*9-10,20H,7-8H2,1-6H3,(H,18,19);6-9H,1-4H2.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)?

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) has a molecular weight of 1249.72 g/mol, XLogP of 13.96, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid) is sourced from PubChem (CID 53442841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).