octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate

C32H48O4 — CID 151797851

IUPACoctyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCCCCCCCCOC(=O)CC(C)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H48O4/c1-9-10-11-12-13-14-19-36-29(35)22-32(8,23-15-17-27(33)25(20-23)30(2,3)4)24-16-18-28(34)26(21-24)31(5,6)7/h15-18,20-21,33-34H,9-14,19,22H2,1-8H3
InChIKeyRXZAPQOBZRGPGZ-UHFFFAOYSA-N
MW496.73 g/mol
LogP8.29
Rot. Bonds11

About octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate

octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate (PubChem CID 151797851) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Nameoctyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
PubChem CID151797851
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Nameoctyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCCCCCCCCOC(=O)CC(C)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H48O4/c1-9-10-11-12-13-14-19-36-29(35)22-32(8,23-15-17-27(33)25(20-23)30(2,3)4)24-16-18-28(34)26(21-24)31(5,6)7/h15-18,20-21,33-34H,9-14,19,22H2,1-8H3
InChIKeyRXZAPQOBZRGPGZ-UHFFFAOYSA-N
XLogP8.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate 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

octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 88821309
4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
CID 88553767
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
CID 88821421
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol
CID 139708321

Frequently Asked Questions

What is the IUPAC name of octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
The IUPAC name of octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate (CID 151797851) is octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate.
What is the SMILES notation for octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
The canonical SMILES for octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate is CCCCCCCCOC(=O)CC(C)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
The InChIKey is RXZAPQOBZRGPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-9-10-11-12-13-14-19-36-29(35)22-32(8,23-15-17-27(33)25(20-23)30(2,3)4)24-16-18-28(34)26(21-24)31(5,6)7/h15-18,20-21,33-34H,9-14,19,22H2,1-8H3.
What are the key properties of octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 496.73 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 151797851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).