2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid

C29H42O6S — CID 67685999

IUPAC2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid
SMILESCCOCOc1c(C(C)(C)C)ccc(SCCOc2ccc(OC(C)(C)C(=O)O)cc2)c1C(C)(C)C
InChIInChI=1S/C29H42O6S/c1-10-32-19-34-25-22(27(2,3)4)15-16-23(24(25)28(5,6)7)36-18-17-33-20-11-13-21(14-12-20)35-29(8,9)26(30)31/h11-16H,10,17-19H2,1-9H3,(H,30,31)
InChIKeyLWYYXBLNUYVDHT-UHFFFAOYSA-N
MW518.72 g/mol
LogP7.07
Rot. Bonds12

About 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 67685999) has the molecular formula C29H42O6S and a molecular weight of 518.72 g/mol. Its IUPAC name is 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID67685999
Molecular FormulaC29H42O6S
Molecular Weight518.72 g/mol
Exact Mass518.27
IUPAC Name2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid
SMILESCCOCOc1c(C(C)(C)C)ccc(SCCOc2ccc(OC(C)(C)C(=O)O)cc2)c1C(C)(C)C
InChIInChI=1S/C29H42O6S/c1-10-32-19-34-25-22(27(2,3)4)15-16-23(24(25)28(5,6)7)36-18-17-33-20-11-13-21(14-12-20)35-29(8,9)26(30)31/h11-16H,10,17-19H2,1-9H3,(H,30,31)
InChIKeyLWYYXBLNUYVDHT-UHFFFAOYSA-N
XLogP7.07
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid (CID 67685999) is 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid is CCOCOc1c(C(C)(C)C)ccc(SCCOc2ccc(OC(C)(C)C(=O)O)cc2)c1C(C)(C)C.
What is the InChIKey of 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is LWYYXBLNUYVDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6S/c1-10-32-19-34-25-22(27(2,3)4)15-16-23(24(25)28(5,6)7)36-18-17-33-20-11-13-21(14-12-20)35-29(8,9)26(30)31/h11-16H,10,17-19H2,1-9H3,(H,30,31).
What are the key properties of 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 518.72 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,4-ditert-butyl-3-(ethoxymethoxy)phenyl]sulfanylethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67685999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).