3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate

C41H64O6S2 — CID 14573012

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
SMILESCC(C)(C)c1cc(CCCOC(=O)CCSCSCCC(=O)OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C41H64O6S2/c1-38(2,3)30-23-28(24-31(36(30)44)39(4,5)6)15-13-19-46-34(42)17-21-48-27-49-22-18-35(43)47-20-14-16-29-25-32(40(7,8)9)37(45)33(26-29)41(10,11)12/h23-26,44-45H,13-22,27H2,1-12H3
InChIKeyFNTNKRQJYVVAIX-UHFFFAOYSA-N
MW717.09 g/mol
LogP10.14
Rot. Bonds16

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate (PubChem CID 14573012) has the molecular formula C41H64O6S2 and a molecular weight of 717.09 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
PubChem CID14573012
Molecular FormulaC41H64O6S2
Molecular Weight717.09 g/mol
Exact Mass716.41
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
SMILESCC(C)(C)c1cc(CCCOC(=O)CCSCSCCC(=O)OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C41H64O6S2/c1-38(2,3)30-23-28(24-31(36(30)44)39(4,5)6)15-13-19-46-34(42)17-21-48-27-49-22-18-35(43)47-20-14-16-29-25-32(40(7,8)9)37(45)33(26-29)41(10,11)12/h23-26,44-45H,13-22,27H2,1-12H3
InChIKeyFNTNKRQJYVVAIX-UHFFFAOYSA-N
XLogP10.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.09
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
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
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
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
CID 155300720
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate
CID 142899910
2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanylamino]-2-oxoacetyl]amino]sulfanylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88797167
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate (CID 14573012) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate is CC(C)(C)c1cc(CCCOC(=O)CCSCSCCC(=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 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate?
The InChIKey is FNTNKRQJYVVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O6S2/c1-38(2,3)30-23-28(24-31(36(30)44)39(4,5)6)15-13-19-46-34(42)17-21-48-27-49-22-18-35(43)47-20-14-16-29-25-32(40(7,8)9)37(45)33(26-29)41(10,11)12/h23-26,44-45H,13-22,27H2,1-12H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate has a molecular weight of 717.09 g/mol, XLogP of 10.14, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate is sourced from PubChem (CID 14573012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).