tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene

C57H90O9 — CID 159818911

IUPACtris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
SMILESC=C.C=C.C=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.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/3C17H26O3.3C2H4/c3*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;3*1-2/h3*9-10,20H,7-8H2,1-6H3,(H,18,19);3*1-2H2
InChIKeyNLZBNIIQLVDJFU-UHFFFAOYSA-N
MW919.34 g/mol
LogP14.42
Rot. Bonds9

About tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene

tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene (PubChem CID 159818911) has the molecular formula C57H90O9 and a molecular weight of 919.34 g/mol. Its IUPAC name is tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene.

Molecular Properties

Compound Nametris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
PubChem CID159818911
Molecular FormulaC57H90O9
Molecular Weight919.34 g/mol
Exact Mass918.66
IUPAC Nametris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
SMILESC=C.C=C.C=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.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/3C17H26O3.3C2H4/c3*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;3*1-2/h3*9-10,20H,7-8H2,1-6H3,(H,18,19);3*1-2H2
InChIKeyNLZBNIIQLVDJFU-UHFFFAOYSA-N
XLogP14.42
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.34
LogP ≤ 514.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol
CID 87433847
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid
CID 175483047
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 158297139

Frequently Asked Questions

What is the IUPAC name of tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene?
The IUPAC name of tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene (CID 159818911) is tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene.
What is the SMILES notation for tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene?
The canonical SMILES for tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene is C=C.C=C.C=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.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene?
The InChIKey is NLZBNIIQLVDJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H26O3.3C2H4/c3*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;3*1-2/h3*9-10,20H,7-8H2,1-6H3,(H,18,19);3*1-2H2.
What are the key properties of tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene?
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene has a molecular weight of 919.34 g/mol, XLogP of 14.42, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene is sourced from PubChem (CID 159818911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).