butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate

C21H32O3 — CID 21353023

IUPACbutyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate
SMILESCCCCOC(=O)CCc1cc(C=C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O3/c1-7-8-11-24-19(22)10-9-16-13-17(12-15(2)3)20(23)18(14-16)21(4,5)6/h12-14,23H,7-11H2,1-6H3
InChIKeyYKGWFTOTYHUVMU-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.39
Rot. Bonds7

About butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate

butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate (PubChem CID 21353023) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate
PubChem CID21353023
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namebutyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate
SMILESCCCCOC(=O)CCc1cc(C=C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O3/c1-7-8-11-24-19(22)10-9-16-13-17(12-15(2)3)20(23)18(14-16)21(4,5)6/h12-14,23H,7-11H2,1-6H3
InChIKeyYKGWFTOTYHUVMU-UHFFFAOYSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
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
decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
CID 3487243
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate?
The IUPAC name of butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate (CID 21353023) is butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate.
What is the SMILES notation for butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate?
The canonical SMILES for butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate is CCCCOC(=O)CCc1cc(C=C(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate?
The InChIKey is YKGWFTOTYHUVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-8-11-24-19(22)10-9-16-13-17(12-15(2)3)20(23)18(14-16)21(4,5)6/h12-14,23H,7-11H2,1-6H3.
What are the key properties of butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate?
butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate has a molecular weight of 332.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate is sourced from PubChem (CID 21353023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).