propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate

C18H28O3 — CID 139652187

IUPACpropyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate
SMILESCCCOC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C)c1C
InChIInChI=1S/C18H28O3/c1-8-9-21-17(20)13(4)14-10-15(18(5,6)7)16(19)12(3)11(14)2/h10,13,19H,8-9H2,1-7H3
InChIKeyHVZQXGZIDWLRMA-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.36
Rot. Bonds4

About propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate

propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate (PubChem CID 139652187) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate.

Molecular Properties

Compound Namepropyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate
PubChem CID139652187
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namepropyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate
SMILESCCCOC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C)c1C
InChIInChI=1S/C18H28O3/c1-8-9-21-17(20)13(4)14-10-15(18(5,6)7)16(19)12(3)11(14)2/h10,13,19H,8-9H2,1-7H3
InChIKeyHVZQXGZIDWLRMA-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate?
The IUPAC name of propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate (CID 139652187) is propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate.
What is the SMILES notation for propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate?
The canonical SMILES for propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate is CCCOC(=O)C(C)c1cc(C(C)(C)C)c(O)c(C)c1C.
What is the InChIKey of propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate?
The InChIKey is HVZQXGZIDWLRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-8-9-21-17(20)13(4)14-10-15(18(5,6)7)16(19)12(3)11(14)2/h10,13,19H,8-9H2,1-7H3.
What are the key properties of propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate?
propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate has a molecular weight of 292.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate is sourced from PubChem (CID 139652187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).