bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C73H120O9S — CID 175807433

IUPACbis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESC=CSC=C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3.2C17H26O3.C4H6S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-3-5-4-2/h27-28,37H,8-26H2,1-7H3;2*9-10,20H,7-8H2,1-6H3,(H,18,19);3-4H,1-2H2
InChIKeyIFQBBHJTZCCRIG-UHFFFAOYSA-N
MW1173.82 g/mol
LogP20.74
Rot. Bonds28

About bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 175807433) has the molecular formula C73H120O9S and a molecular weight of 1173.82 g/mol. Its IUPAC name is bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID175807433
Molecular FormulaC73H120O9S
Molecular Weight1173.82 g/mol
Exact Mass1172.87
IUPAC Namebis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESC=CSC=C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H62O3.2C17H26O3.C4H6S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-3-5-4-2/h27-28,37H,8-26H2,1-7H3;2*9-10,20H,7-8H2,1-6H3,(H,18,19);3-4H,1-2H2
InChIKeyIFQBBHJTZCCRIG-UHFFFAOYSA-N
XLogP20.74
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.82
LogP ≤ 520.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
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 bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 175807433) is bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is C=CSC=C.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is IFQBBHJTZCCRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3.2C17H26O3.C4H6S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-3-5-4-2/h27-28,37H,8-26H2,1-7H3;2*9-10,20H,7-8H2,1-6H3,(H,18,19);3-4H,1-2H2.
What are the key properties of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1173.82 g/mol, XLogP of 20.74, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 175807433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).