2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate

C62H90O8 — CID 87082508

IUPAC2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1cc(C(C(=O)OCCOC(=O)C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C62H90O8/c1-55(2,3)39-27-35(28-40(49(39)63)56(4,5)6)47(36-29-41(57(7,8)9)50(64)42(30-36)58(10,11)12)53(67)69-25-26-70-54(68)48(37-31-43(59(13,14)15)51(65)44(32-37)60(16,17)18)38-33-45(61(19,20)21)52(66)46(34-38)62(22,23)24/h27-34,47-48,63-66H,25-26H2,1-24H3
InChIKeyFSJLOCOHKBKLBY-UHFFFAOYSA-N
MW963.39 g/mol
LogP14.94
Rot. Bonds9

About 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate

2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate (PubChem CID 87082508) has the molecular formula C62H90O8 and a molecular weight of 963.39 g/mol. Its IUPAC name is 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
PubChem CID87082508
Molecular FormulaC62H90O8
Molecular Weight963.39 g/mol
Exact Mass962.66
IUPAC Name2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1cc(C(C(=O)OCCOC(=O)C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C62H90O8/c1-55(2,3)39-27-35(28-40(49(39)63)56(4,5)6)47(36-29-41(57(7,8)9)50(64)42(30-36)58(10,11)12)53(67)69-25-26-70-54(68)48(37-31-43(59(13,14)15)51(65)44(32-37)60(16,17)18)38-33-45(61(19,20)21)52(66)46(34-38)62(22,23)24/h27-34,47-48,63-66H,25-26H2,1-24H3
InChIKeyFSJLOCOHKBKLBY-UHFFFAOYSA-N
XLogP14.94
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.39
LogP ≤ 514.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
methyl (2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxyacetate
CID 1474473
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 170875716
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822
ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 92844540
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171197796
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)acetic acid
CID 21455364

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The IUPAC name of 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate (CID 87082508) is 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate.
What is the SMILES notation for 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The canonical SMILES for 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate is CC(C)(C)c1cc(C(C(=O)OCCOC(=O)C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The InChIKey is FSJLOCOHKBKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H90O8/c1-55(2,3)39-27-35(28-40(49(39)63)56(4,5)6)47(36-29-41(57(7,8)9)50(64)42(30-36)58(10,11)12)53(67)69-25-26-70-54(68)48(37-31-43(59(13,14)15)51(65)44(32-37)60(16,17)18)38-33-45(61(19,20)21)52(66)46(34-38)62(22,23)24/h27-34,47-48,63-66H,25-26H2,1-24H3.
What are the key properties of 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate has a molecular weight of 963.39 g/mol, XLogP of 14.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 87082508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).