1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one

C38H60O3S — CID 141239100

IUPAC1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
SMILESCCCCCCCCCCCCSC(C)C(=O)C(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H60O3S/c1-11-12-13-14-15-16-17-18-19-20-21-42-28(4)36(41)35(29-24-31(37(5,6)7)33(39)22-26(29)2)30-25-32(38(8,9)10)34(40)23-27(30)3/h22-25,28,35,39-40H,11-21H2,1-10H3
InChIKeyWZRVLPIRAHSBLF-UHFFFAOYSA-N
MW596.96 g/mol
LogP11.05
Rot. Bonds16

About 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one

1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one (PubChem CID 141239100) has the molecular formula C38H60O3S and a molecular weight of 596.96 g/mol. Its IUPAC name is 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one.

Molecular Properties

Compound Name1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
PubChem CID141239100
Molecular FormulaC38H60O3S
Molecular Weight596.96 g/mol
Exact Mass596.43
IUPAC Name1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
SMILESCCCCCCCCCCCCSC(C)C(=O)C(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H60O3S/c1-11-12-13-14-15-16-17-18-19-20-21-42-28(4)36(41)35(29-24-31(37(5,6)7)33(39)22-26(29)2)30-25-32(38(8,9)10)34(40)23-27(30)3/h22-25,28,35,39-40H,11-21H2,1-10H3
InChIKeyWZRVLPIRAHSBLF-UHFFFAOYSA-N
XLogP11.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
The IUPAC name of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one (CID 141239100) is 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one.
What is the SMILES notation for 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
The canonical SMILES for 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one is CCCCCCCCCCCCSC(C)C(=O)C(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
The InChIKey is WZRVLPIRAHSBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O3S/c1-11-12-13-14-15-16-17-18-19-20-21-42-28(4)36(41)35(29-24-31(37(5,6)7)33(39)22-26(29)2)30-25-32(38(8,9)10)34(40)23-27(30)3/h22-25,28,35,39-40H,11-21H2,1-10H3.
What are the key properties of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one has a molecular weight of 596.96 g/mol, XLogP of 11.05, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one is sourced from PubChem (CID 141239100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).