hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate

C34H52O4 — CID 175394053

About hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate

hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate (PubChem CID 175394053) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

• Compound Name: hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
• PubChem CID: 175394053
• Molecular Formula: C34H52O4
• Molecular Weight: 524.79 g/mol
• Exact Mass: 524.39
• IUPAC Name: hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
• SMILES: CCCCCCOC(=O)CCc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H52O4/c1-11-12-13-14-17-38-29(35)16-15-23-18-25(30(36)26(20-23)32(2,3)4)19-24-21-27(33(5,6)7)31(37)28(22-24)34(8,9)10/h18,20-22,36-37H,11-17,19H2,1-10H3
• InChIKey: SYYACWXWNSVQNV-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The IUPAC name of hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate (CID 175394053) is hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate.

What is the SMILES notation for hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The canonical SMILES for hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate is CCCCCCOC(=O)CCc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The InChIKey is SYYACWXWNSVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4/c1-11-12-13-14-17-38-29(35)16-15-23-18-25(30(36)26(20-23)32(2,3)4)19-24-21-27(33(5,6)7)31(37)28(22-24)34(8,9)10/h18,20-22,36-37H,11-17,19H2,1-10H3.

What are the key properties of hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate has a molecular weight of 524.79 g/mol, XLogP of 8.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 175394053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).