6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C42H66O6 — CID 101320184

IUPAC6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCC(CCCC(C)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H66O6/c1-15-30(48-36(44)22-20-29-25-33(41(9,10)11)38(46)34(26-29)42(12,13)14)18-16-17-27(2)47-35(43)21-19-28-23-31(39(3,4)5)37(45)32(24-28)40(6,7)8/h23-27,30,45-46H,15-22H2,1-14H3
InChIKeyWIYBPJFLWRKBJB-UHFFFAOYSA-N
MW666.98 g/mol
LogP10.28
Rot. Bonds13

About 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 101320184) has the molecular formula C42H66O6 and a molecular weight of 666.98 g/mol. Its IUPAC name is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID101320184
Molecular FormulaC42H66O6
Molecular Weight666.98 g/mol
Exact Mass666.49
IUPAC Name6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCC(CCCC(C)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H66O6/c1-15-30(48-36(44)22-20-29-25-33(41(9,10)11)38(46)34(26-29)42(12,13)14)18-16-17-27(2)47-35(43)21-19-28-23-31(39(3,4)5)37(45)32(24-28)40(6,7)8/h23-27,30,45-46H,15-22H2,1-14H3
InChIKeyWIYBPJFLWRKBJB-UHFFFAOYSA-N
XLogP10.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate
CID 54480918
4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129150098
1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 58798051
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 167536118
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid
CID 54311988
[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87968757
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate
CID 59929493

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 101320184) is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCC(CCCC(C)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is WIYBPJFLWRKBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O6/c1-15-30(48-36(44)22-20-29-25-33(41(9,10)11)38(46)34(26-29)42(12,13)14)18-16-17-27(2)47-35(43)21-19-28-23-31(39(3,4)5)37(45)32(24-28)40(6,7)8/h23-27,30,45-46H,15-22H2,1-14H3.
What are the key properties of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 666.98 g/mol, XLogP of 10.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 101320184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).