6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal

C32H54O3S — CID 88783907

IUPAC6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal
SMILESCCCCCCCCCCCCSC(CC(=O)CCC=O)c1cc(C(C)(C)C)c(O)cc1C(C)(C)C
InChIInChI=1S/C32H54O3S/c1-8-9-10-11-12-13-14-15-16-17-21-36-30(22-25(34)19-18-20-33)26-23-28(32(5,6)7)29(35)24-27(26)31(2,3)4/h20,23-24,30,35H,8-19,21-22H2,1-7H3
InChIKeyRNBZOYDYYHJOCE-UHFFFAOYSA-N
MW518.85 g/mol
LogP9.62
Rot. Bonds18

About 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal

6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal (PubChem CID 88783907) has the molecular formula C32H54O3S and a molecular weight of 518.85 g/mol. Its IUPAC name is 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal.

Molecular Properties

Compound Name6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal
PubChem CID88783907
Molecular FormulaC32H54O3S
Molecular Weight518.85 g/mol
Exact Mass518.38
IUPAC Name6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal
SMILESCCCCCCCCCCCCSC(CC(=O)CCC=O)c1cc(C(C)(C)C)c(O)cc1C(C)(C)C
InChIInChI=1S/C32H54O3S/c1-8-9-10-11-12-13-14-15-16-17-21-36-30(22-25(34)19-18-20-33)26-23-28(32(5,6)7)29(35)24-27(26)31(2,3)4/h20,23-24,30,35H,8-19,21-22H2,1-7H3
InChIKeyRNBZOYDYYHJOCE-UHFFFAOYSA-N
XLogP9.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
CID 141239100
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
N-(3-tert-butyl-4-hydroxyphenyl)octadecanamide
CID 21290134
N-(3-tert-butyl-4-hydroxyphenyl)nonanamide
CID 21290138
6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one
CID 142003707
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
2-tert-butyl-5-methylsulfanylbenzene-1,4-diol
CID 71342649
9-oxotetradecanal
CID 13272684

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal?
The IUPAC name of 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal (CID 88783907) is 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal.
What is the SMILES notation for 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal?
The canonical SMILES for 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal is CCCCCCCCCCCCSC(CC(=O)CCC=O)c1cc(C(C)(C)C)c(O)cc1C(C)(C)C.
What is the InChIKey of 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal?
The InChIKey is RNBZOYDYYHJOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O3S/c1-8-9-10-11-12-13-14-15-16-17-21-36-30(22-25(34)19-18-20-33)26-23-28(32(5,6)7)29(35)24-27(26)31(2,3)4/h20,23-24,30,35H,8-19,21-22H2,1-7H3.
What are the key properties of 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal?
6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal has a molecular weight of 518.85 g/mol, XLogP of 9.62, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal is sourced from PubChem (CID 88783907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).