methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate

C43H62O6 — CID 142287638

IUPACmethyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C(C)(C)c2cc(O)cc(C(C)(C)CCC(C)(C)c3cc(C)cc(C(C)(C)C)c3O)c2O)c1
InChIInChI=1S/C43H62O6/c1-25-19-28(38(2,3)4)34(45)30(20-25)40(8,9)17-18-41(10,11)31-23-27(44)24-33(36(31)47)43(14,15)42(12,13)32-22-26(37(48)49-16)21-29(35(32)46)39(5,6)7/h19-24,44-47H,17-18H2,1-16H3
InChIKeyUUTZHRPUMDQDQI-UHFFFAOYSA-N
MW674.96 g/mol
LogP10.49
Rot. Bonds9

About methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate

methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate (PubChem CID 142287638) has the molecular formula C43H62O6 and a molecular weight of 674.96 g/mol. Its IUPAC name is methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate
PubChem CID142287638
Molecular FormulaC43H62O6
Molecular Weight674.96 g/mol
Exact Mass674.45
IUPAC Namemethyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C(C)(C)c2cc(O)cc(C(C)(C)CCC(C)(C)c3cc(C)cc(C(C)(C)C)c3O)c2O)c1
InChIInChI=1S/C43H62O6/c1-25-19-28(38(2,3)4)34(45)30(20-25)40(8,9)17-18-41(10,11)31-23-27(44)24-33(36(31)47)43(14,15)42(12,13)32-22-26(37(48)49-16)21-29(35(32)46)39(5,6)7/h19-24,44-47H,17-18H2,1-16H3
InChIKeyUUTZHRPUMDQDQI-UHFFFAOYSA-N
XLogP10.49
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962
2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
CID 159476721
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
CID 22408801
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;furan-2,5-dione
CID 158428660

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate (CID 142287638) is methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate is COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C(C)(C)c2cc(O)cc(C(C)(C)CCC(C)(C)c3cc(C)cc(C(C)(C)C)c3O)c2O)c1.
What is the InChIKey of methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate?
The InChIKey is UUTZHRPUMDQDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O6/c1-25-19-28(38(2,3)4)34(45)30(20-25)40(8,9)17-18-41(10,11)31-23-27(44)24-33(36(31)47)43(14,15)42(12,13)32-22-26(37(48)49-16)21-29(35(32)46)39(5,6)7/h19-24,44-47H,17-18H2,1-16H3.
What are the key properties of methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate?
methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate has a molecular weight of 674.96 g/mol, XLogP of 10.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate is sourced from PubChem (CID 142287638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).