2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C45H82O7 — CID 101147997

IUPAC2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(C)COC(C)COC(C)COC(C)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H82O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-48-35(2)31-49-36(3)32-50-37(4)33-51-38(5)34-52-42(46)27-26-39-29-40(44(6,7)8)43(47)41(30-39)45(9,10)11/h29-30,35-38,47H,12-28,31-34H2,1-11H3
InChIKeyOFDPZALSCGHHNL-UHFFFAOYSA-N
MW735.14 g/mol
LogP11.56
Rot. Bonds30

About 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 101147997) has the molecular formula C45H82O7 and a molecular weight of 735.14 g/mol. Its IUPAC name is 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID101147997
Molecular FormulaC45H82O7
Molecular Weight735.14 g/mol
Exact Mass734.61
IUPAC Name2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCOC(C)COC(C)COC(C)COC(C)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H82O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-48-35(2)31-49-36(3)32-50-37(4)33-51-38(5)34-52-42(46)27-26-39-29-40(44(6,7)8)43(47)41(30-39)45(9,10)11/h29-30,35-38,47H,12-28,31-34H2,1-11H3
InChIKeyOFDPZALSCGHHNL-UHFFFAOYSA-N
XLogP11.56
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.14
LogP ≤ 511.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate with MolForge

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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
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
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
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 11486113
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
CID 3487243

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 101147997) is 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCCCCCCCCCCCCCCOC(C)COC(C)COC(C)COC(C)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is OFDPZALSCGHHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-48-35(2)31-49-36(3)32-50-37(4)33-51-38(5)34-52-42(46)27-26-39-29-40(44(6,7)8)43(47)41(30-39)45(9,10)11/h29-30,35-38,47H,12-28,31-34H2,1-11H3.
What are the key properties of 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 735.14 g/mol, XLogP of 11.56, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 101147997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).