ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C76H120O12 — CID 159165409

IUPACethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/4C19H30O3/c4*1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h4*11-12,21H,8-10H2,1-7H3
InChIKeyKKZRXOBYIVLKIY-UHFFFAOYSA-N
MW1225.78 g/mol
LogP17.93
Rot. Bonds16

About ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 159165409) has the molecular formula C76H120O12 and a molecular weight of 1225.78 g/mol. Its IUPAC name is ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID159165409
Molecular FormulaC76H120O12
Molecular Weight1225.78 g/mol
Exact Mass1224.88
IUPAC Nameethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/4C19H30O3/c4*1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h4*11-12,21H,8-10H2,1-7H3
InChIKeyKKZRXOBYIVLKIY-UHFFFAOYSA-N
XLogP17.93
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.78
LogP ≤ 517.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[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
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
[2-(dimethylamino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 7690237
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
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
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 159165409) is ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is KKZRXOBYIVLKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H30O3/c4*1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h4*11-12,21H,8-10H2,1-7H3.
What are the key properties of ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1225.78 g/mol, XLogP of 17.93, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 159165409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).