4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate

C21H32O3 — CID 545786

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O3/c1-8-18(22)24-12-10-9-11-15-13-16(20(2,3)4)19(23)17(14-15)21(5,6)7/h8,13-14,23H,1,9-12H2,2-7H3
InChIKeySYUKKTBPARAJJE-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.04
Rot. Bonds6

About 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate

4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate (PubChem CID 545786) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
PubChem CID545786
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O3/c1-8-18(22)24-12-10-9-11-15-13-16(20(2,3)4)19(23)17(14-15)21(5,6)7/h8,13-14,23H,1,9-12H2,2-7H3
InChIKeySYUKKTBPARAJJE-UHFFFAOYSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate 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

2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate
CID 87831386
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate
CID 3542611
[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate
CID 58280717
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
2-[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]ethyl prop-2-enoate
CID 88811774
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
CID 155300720
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54265100
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate
CID 88894568

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate (CID 545786) is 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate is C=CC(=O)OCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate?
The InChIKey is SYUKKTBPARAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-8-18(22)24-12-10-9-11-15-13-16(20(2,3)4)19(23)17(14-15)21(5,6)7/h8,13-14,23H,1,9-12H2,2-7H3.
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate?
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate is sourced from PubChem (CID 545786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).