octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate

C27H38O3 — CID 140971201

IUPACoctyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H38O3/c1-5-6-7-8-9-13-18-30-25(28)17-16-21-19-23(22-14-11-10-12-15-22)26(29)24(20-21)27(2,3)4/h10-12,14-15,19-20,29H,5-9,13,16-18H2,1-4H3
InChIKeyDYMDLZPQGJOQSK-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.19
Rot. Bonds11

About octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate

octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate (PubChem CID 140971201) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate.

Molecular Properties

Compound Nameoctyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
PubChem CID140971201
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Nameoctyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H38O3/c1-5-6-7-8-9-13-18-30-25(28)17-16-21-19-23(22-14-11-10-12-15-22)26(29)24(20-21)27(2,3)4/h10-12,14-15,19-20,29H,5-9,13,16-18H2,1-4H3
InChIKeyDYMDLZPQGJOQSK-UHFFFAOYSA-N
XLogP7.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate 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

octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
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
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 137064162

Frequently Asked Questions

What is the IUPAC name of octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate?
The IUPAC name of octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate (CID 140971201) is octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate.
What is the SMILES notation for octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate?
The canonical SMILES for octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate is CCCCCCCCOC(=O)CCc1cc(-c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate?
The InChIKey is DYMDLZPQGJOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-5-6-7-8-9-13-18-30-25(28)17-16-21-19-23(22-14-11-10-12-15-22)26(29)24(20-21)27(2,3)4/h10-12,14-15,19-20,29H,5-9,13,16-18H2,1-4H3.
What are the key properties of octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate?
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate has a molecular weight of 410.60 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate is sourced from PubChem (CID 140971201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).