bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol

C38H62O8 — CID 87433847

IUPACbis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol
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.CCOCCO
InChIInChI=1S/2C17H26O3.C4H10O2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-6-4-3-5/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);5H,2-4H2,1H3
InChIKeyNJSZPVQPMLBWTB-UHFFFAOYSA-N
MW646.91 g/mol
LogP8.02
Rot. Bonds9

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

bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol (PubChem CID 87433847) has the molecular formula C38H62O8 and a molecular weight of 646.91 g/mol. Its IUPAC name is bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol.

Molecular Properties

Compound Namebis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol
PubChem CID87433847
Molecular FormulaC38H62O8
Molecular Weight646.91 g/mol
Exact Mass646.44
IUPAC Namebis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol
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.CCOCCO
InChIInChI=1S/2C17H26O3.C4H10O2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-6-4-3-5/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);5H,2-4H2,1H3
InChIKeyNJSZPVQPMLBWTB-UHFFFAOYSA-N
XLogP8.02
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 58.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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)propanoic acid;ethene;methane
CID 159967546
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid
CID 175483047

Frequently Asked Questions

What is the IUPAC name of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol?
The IUPAC name of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol (CID 87433847) is bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol.
What is the SMILES notation for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol?
The canonical SMILES for bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol 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.CCOCCO.
What is the InChIKey of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol?
The InChIKey is NJSZPVQPMLBWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H26O3.C4H10O2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-6-4-3-5/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);5H,2-4H2,1H3.
What are the key properties of bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol?
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol has a molecular weight of 646.91 g/mol, XLogP of 8.02, 9 rotatable bonds, 5 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-ethoxyethanol is sourced from PubChem (CID 87433847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).