ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate

C17H26O3 — CID 62398184

IUPACethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H26O3/c1-6-20-17(19)15(12(4)5)16(18)14-9-7-13(8-10-14)11(2)3/h7-12,15-16,18H,6H2,1-5H3
InChIKeyVWPYCMWCPIIRHF-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate

ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate (PubChem CID 62398184) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
PubChem CID62398184
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H26O3/c1-6-20-17(19)15(12(4)5)16(18)14-9-7-13(8-10-14)11(2)3/h7-12,15-16,18H,6H2,1-5H3
InChIKeyVWPYCMWCPIIRHF-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62398794
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2-fluoro-2-(4-propan-2-ylphenoxy)acetate
CID 79356641
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate (CID 62398184) is ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate?
The InChIKey is VWPYCMWCPIIRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-20-17(19)15(12(4)5)16(18)14-9-7-13(8-10-14)11(2)3/h7-12,15-16,18H,6H2,1-5H3.
What are the key properties of ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate?
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate has a molecular weight of 278.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 62398184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).