2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate

C40H70O6 — CID 22766610

IUPAC2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C40H70O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-37(41)45-30-28-44-29-31-46-38(42)27-24-21-20-22-25-35-32-34(2)39(43)36(33-35)40(3,4)5/h32-33,43H,6-31H2,1-5H3
InChIKeyIUVOIBJJFTUFIQ-UHFFFAOYSA-N
MW646.99 g/mol
LogP10.86
Rot. Bonds29

About 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate

2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate (PubChem CID 22766610) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate.

Molecular Properties

Compound Name2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
PubChem CID22766610
Molecular FormulaC40H70O6
Molecular Weight646.99 g/mol
Exact Mass646.52
IUPAC Name2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C40H70O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-37(41)45-30-28-44-29-31-46-38(42)27-24-21-20-22-25-35-32-34(2)39(43)36(33-35)40(3,4)5/h32-33,43H,6-31H2,1-5H3
InChIKeyIUVOIBJJFTUFIQ-UHFFFAOYSA-N
XLogP10.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.99
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 54176285
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate?
The IUPAC name of 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate (CID 22766610) is 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate.
What is the SMILES notation for 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate?
The canonical SMILES for 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate?
The InChIKey is IUVOIBJJFTUFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-37(41)45-30-28-44-29-31-46-38(42)27-24-21-20-22-25-35-32-34(2)39(43)36(33-35)40(3,4)5/h32-33,43H,6-31H2,1-5H3.
What are the key properties of 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate?
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate has a molecular weight of 646.99 g/mol, XLogP of 10.86, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate is sourced from PubChem (CID 22766610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).