6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate

C36H54O6 — CID 15333522

IUPAC6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCCCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O6/c1-33(2,3)25-19-23(20-26(29(25)37)34(4,5)6)31(39)41-17-15-13-14-16-18-42-32(40)24-21-27(35(7,8)9)30(38)28(22-24)36(10,11)12/h19-22,37-38H,13-18H2,1-12H3
InChIKeyRTRGKDDAHKWXDQ-UHFFFAOYSA-N
MW582.82 g/mol
LogP8.86
Rot. Bonds9

About 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate

6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 15333522) has the molecular formula C36H54O6 and a molecular weight of 582.82 g/mol. Its IUPAC name is 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID15333522
Molecular FormulaC36H54O6
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Name6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCCCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H54O6/c1-33(2,3)25-19-23(20-26(29(25)37)34(4,5)6)31(39)41-17-15-13-14-16-18-42-32(40)24-21-27(35(7,8)9)30(38)28(22-24)36(10,11)12/h19-22,37-38H,13-18H2,1-12H3
InChIKeyRTRGKDDAHKWXDQ-UHFFFAOYSA-N
XLogP8.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
heptyl 3,5-ditert-butyl-4-nitrosobenzoate
CID 166942407
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
CID 175327364
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate
CID 102279109

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate (CID 15333522) is 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1cc(C(=O)OCCCCCCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is RTRGKDDAHKWXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O6/c1-33(2,3)25-19-23(20-26(29(25)37)34(4,5)6)31(39)41-17-15-13-14-16-18-42-32(40)24-21-27(35(7,8)9)30(38)28(22-24)36(10,11)12/h19-22,37-38H,13-18H2,1-12H3.
What are the key properties of 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate?
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 582.82 g/mol, XLogP of 8.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 15333522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).