ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate

C18H28O3 — CID 62399198

IUPACethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-7-21-17(20)15(12(2)3)16(19)13-8-10-14(11-9-13)18(4,5)6/h8-12,15-16,19H,7H2,1-6H3
InChIKeyWYLLBXBKENEZQH-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds5

About ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate

ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 62399198) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID62399198
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-7-21-17(20)15(12(2)3)16(19)13-8-10-14(11-9-13)18(4,5)6/h8-12,15-16,19H,7H2,1-6H3
InChIKeyWYLLBXBKENEZQH-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl 3-(4-tert-butylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206737
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62398794
1-(4-tert-butylphenyl)-2-ethoxypentan-1-ol
CID 116711399
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate (CID 62399198) is ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is WYLLBXBKENEZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-7-21-17(20)15(12(2)3)16(19)13-8-10-14(11-9-13)18(4,5)6/h8-12,15-16,19H,7H2,1-6H3.
What are the key properties of ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate?
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 62399198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).