3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate

C38H58O6S — CID 3909668

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)c1cc(CCCOC(=O)CSCC(=O)OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H58O6S/c1-35(2,3)27-19-25(20-28(33(27)41)36(4,5)6)15-13-17-43-31(39)23-45-24-32(40)44-18-14-16-26-21-29(37(7,8)9)34(42)30(22-26)38(10,11)12/h19-22,41-42H,13-18,23-24H2,1-12H3
InChIKeyPEFPYBFKAOURPD-UHFFFAOYSA-N
MW642.94 g/mol
LogP8.67
Rot. Bonds12

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate (PubChem CID 3909668) has the molecular formula C38H58O6S and a molecular weight of 642.94 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
PubChem CID3909668
Molecular FormulaC38H58O6S
Molecular Weight642.94 g/mol
Exact Mass642.40
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)c1cc(CCCOC(=O)CSCC(=O)OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H58O6S/c1-35(2,3)27-19-25(20-28(33(27)41)36(4,5)6)15-13-17-43-31(39)23-45-24-32(40)44-18-14-16-26-21-29(37(7,8)9)34(42)30(22-26)38(10,11)12/h19-22,41-42H,13-18,23-24H2,1-12H3
InChIKeyPEFPYBFKAOURPD-UHFFFAOYSA-N
XLogP8.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
CID 14573012
methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
CID 88815788
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54265100
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
3-[[2-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]propylamino]-2-oxoacetyl]amino]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 21318532
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
CID 155300720

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate (CID 3909668) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate is CC(C)(C)c1cc(CCCOC(=O)CSCC(=O)OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate?
The InChIKey is PEFPYBFKAOURPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6S/c1-35(2,3)27-19-25(20-28(33(27)41)36(4,5)6)15-13-17-43-31(39)23-45-24-32(40)44-18-14-16-26-21-29(37(7,8)9)34(42)30(22-26)38(10,11)12/h19-22,41-42H,13-18,23-24H2,1-12H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate has a molecular weight of 642.94 g/mol, XLogP of 8.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 3909668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).