butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane

C22H38O3 — CID 160740972

IUPACbutyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
SMILESC.CCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O3.CH4/c1-8-9-12-24-18(22)11-10-15-13-16(20(2,3)4)19(23)17(14-15)21(5,6)7;/h13-14,23H,8-12H2,1-7H3;1H4
InChIKeyRVOODZLXCNUXRR-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.90
Rot. Bonds6

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

butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane (PubChem CID 160740972) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane.

Molecular Properties

Compound Namebutyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
PubChem CID160740972
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Namebutyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
SMILESC.CCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34O3.CH4/c1-8-9-12-24-18(22)11-10-15-13-16(20(2,3)4)19(23)17(14-15)21(5,6)7;/h13-14,23H,8-12H2,1-7H3;1H4
InChIKeyRVOODZLXCNUXRR-UHFFFAOYSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
butyl 3-[3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)phenyl]propanoate
CID 21353023
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
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
CID 3487243

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane?
The IUPAC name of butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane (CID 160740972) is butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane.
What is the SMILES notation for butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane?
The canonical SMILES for butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane is C.CCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane?
The InChIKey is RVOODZLXCNUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3.CH4/c1-8-9-12-24-18(22)11-10-15-13-16(20(2,3)4)19(23)17(14-15)21(5,6)7;/h13-14,23H,8-12H2,1-7H3;1H4.
What are the key properties of butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane?
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane has a molecular weight of 350.54 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane is sourced from PubChem (CID 160740972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).