methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate

About methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate

methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate (PubChem CID 166737137) has the molecular formula C37H56O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name	methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
PubChem CID	166737137
Molecular Formula	C37H56O6
Molecular Weight	596.85 g/mol
Exact Mass	596.41
IUPAC Name	methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
SMILES	COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)CCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChI	InChI=1S/C37H56O6/c1-34(2,3)26-20-24(21-27(32(26)40)35(4,5)6)15-17-31(39)43-19-13-18-37(10,11)29-23-25(14-16-30(38)42-12)22-28(33(29)41)36(7,8)9/h20-23,40-41H,13-19H2,1-12H3
InChIKey	BYPHKERAELHIJM-UHFFFAOYSA-N
XLogP	8.33
TPSA	93.06 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate?

The IUPAC name of methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate (CID 166737137) is methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate.

What is the SMILES notation for methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate?

The canonical SMILES for methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate is COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)CCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.

What is the InChIKey of methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate?

The InChIKey is BYPHKERAELHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O6/c1-34(2,3)26-20-24(21-27(32(26)40)35(4,5)6)15-17-31(39)43-19-13-18-37(10,11)29-23-25(14-16-30(38)42-12)22-28(33(29)41)36(7,8)9/h20-23,40-41H,13-19H2,1-12H3.

What are the key properties of methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate?

methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate has a molecular weight of 596.85 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 166737137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).