bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol

C39H64O8 — CID 87082083

IUPACbis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
SMILESCC(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)(CO)CO
InChIInChI=1S/2C17H26O3.C5H12O2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5(2,3-6)4-7/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);6-7H,3-4H2,1-2H3
InChIKeyDEJGQWDALGDFAT-UHFFFAOYSA-N
MW660.93 g/mol
LogP8.01
Rot. Bonds8

About bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol

bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol (PubChem CID 87082083) has the molecular formula C39H64O8 and a molecular weight of 660.93 g/mol. Its IUPAC name is bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Namebis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
PubChem CID87082083
Molecular FormulaC39H64O8
Molecular Weight660.93 g/mol
Exact Mass660.46
IUPAC Namebis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
SMILESCC(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)(CO)CO
InChIInChI=1S/2C17H26O3.C5H12O2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5(2,3-6)4-7/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);6-7H,3-4H2,1-2H3
InChIKeyDEJGQWDALGDFAT-UHFFFAOYSA-N
XLogP8.01
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 58.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol
CID 87433847
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
CID 173394057
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
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175098384
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179

Frequently Asked Questions

What is the IUPAC name of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol?
The IUPAC name of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol (CID 87082083) is bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol?
The canonical SMILES for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol is 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)(CO)CO.
What is the InChIKey of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol?
The InChIKey is DEJGQWDALGDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H26O3.C5H12O2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5(2,3-6)4-7/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);6-7H,3-4H2,1-2H3.
What are the key properties of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol?
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol has a molecular weight of 660.93 g/mol, XLogP of 8.01, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 87082083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).