3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid

C59H100O6S2 — CID 22446983

IUPAC3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCSC(COC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)SCCCCCCCCCCCC
InChIInChI=1S/C59H100O6S2/c1-15-17-19-21-23-25-27-29-31-33-35-66-50(67-36-34-32-30-28-26-24-22-20-18-16-2)42-65-55(64)46(54(62)63)40-44-41-49(58(9,10)11)53(61)51(59(12,13)14)45(44)37-43-38-47(56(3,4)5)52(60)48(39-43)57(6,7)8/h38-39,41,46,50,60-61H,15-37,40,42H2,1-14H3,(H,62,63)
InChIKeyBUGIXVJWIXUWAV-UHFFFAOYSA-N
MW969.58 g/mol
LogP17.30
Rot. Bonds32

About 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid

3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid (PubChem CID 22446983) has the molecular formula C59H100O6S2 and a molecular weight of 969.58 g/mol. Its IUPAC name is 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid
PubChem CID22446983
Molecular FormulaC59H100O6S2
Molecular Weight969.58 g/mol
Exact Mass968.70
IUPAC Name3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCSC(COC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)SCCCCCCCCCCCC
InChIInChI=1S/C59H100O6S2/c1-15-17-19-21-23-25-27-29-31-33-35-66-50(67-36-34-32-30-28-26-24-22-20-18-16-2)42-65-55(64)46(54(62)63)40-44-41-49(58(9,10)11)53(61)51(59(12,13)14)45(44)37-43-38-47(56(3,4)5)52(60)48(39-43)57(6,7)8/h38-39,41,46,50,60-61H,15-37,40,42H2,1-14H3,(H,62,63)
InChIKeyBUGIXVJWIXUWAV-UHFFFAOYSA-N
XLogP17.30
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.58
LogP ≤ 517.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid with MolForge

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Related Compounds

2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid (CID 22446983) is 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid is CCCCCCCCCCCCSC(COC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)SCCCCCCCCCCCC.
What is the InChIKey of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid?
The InChIKey is BUGIXVJWIXUWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H100O6S2/c1-15-17-19-21-23-25-27-29-31-33-35-66-50(67-36-34-32-30-28-26-24-22-20-18-16-2)42-65-55(64)46(54(62)63)40-44-41-49(58(9,10)11)53(61)51(59(12,13)14)45(44)37-43-38-47(56(3,4)5)52(60)48(39-43)57(6,7)8/h38-39,41,46,50,60-61H,15-37,40,42H2,1-14H3,(H,62,63).
What are the key properties of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid?
3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid has a molecular weight of 969.58 g/mol, XLogP of 17.30, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(dodecylsulfanyl)ethoxy]-2-[[3,5-ditert-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 22446983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).