ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate

C16H24O3 — CID 125465976

IUPACethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C[C@@H](O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-19-15(18)11-14(17)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,14,17H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyGIYKUYJPJQWVQN-AWEZNQCLSA-N
MW264.37 g/mol
LogP2.84
Rot. Bonds5

About ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate

ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate (PubChem CID 125465976) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
PubChem CID125465976
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nameethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C[C@@H](O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-19-15(18)11-14(17)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,14,17H,5,10-11H2,1-4H3/t14-/m0/s1
InChIKeyGIYKUYJPJQWVQN-AWEZNQCLSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate
CID 82351798
ethyl 4-(4-tert-butylphenyl)-3-(ethylamino)butanoate
CID 82351797
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
1-tert-butyl-4-(2,2-diethoxyethyl)benzene
CID 119030887
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate?
The IUPAC name of ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate (CID 125465976) is ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate?
The canonical SMILES for ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate is CCOC(=O)C[C@@H](O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate?
The InChIKey is GIYKUYJPJQWVQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-19-15(18)11-14(17)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,14,17H,5,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate?
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate has a molecular weight of 264.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate is sourced from PubChem (CID 125465976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).