ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate

C19H30O3 — CID 143309553

IUPACethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(C)(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-9-22-16(20)19(8,21)15-11-13(17(2,3)4)10-14(12-15)18(5,6)7/h10-12,21H,9H2,1-8H3
InChIKeyHDUPUYZQDIVSBR-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.05
Rot. Bonds3

About ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate

ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate (PubChem CID 143309553) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate
PubChem CID143309553
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(C)(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-9-22-16(20)19(8,21)15-11-13(17(2,3)4)10-14(12-15)18(5,6)7/h10-12,21H,9H2,1-8H3
InChIKeyHDUPUYZQDIVSBR-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 2-hydroxy-2-(2-hydroxy-5-methylphenyl)propanoate
CID 13307804
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 2-(3-fluoro-4-phenylphenyl)-2-hydroxypropanoate
CID 13423264
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2-hydroxy-2-[4-[(2-methylphenyl)methoxy]phenyl]propanoate
CID 54001053
ethyl 2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 62214840
ethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 121014752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate (CID 143309553) is ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate is CCOC(=O)C(C)(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate?
The InChIKey is HDUPUYZQDIVSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-9-22-16(20)19(8,21)15-11-13(17(2,3)4)10-14(12-15)18(5,6)7/h10-12,21H,9H2,1-8H3.
What are the key properties of ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate?
ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate has a molecular weight of 306.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate is sourced from PubChem (CID 143309553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).