ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate

C17H26O4 — CID 63271146

IUPACethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)Cc1ccc(OC)cc1
InChIInChI=1S/C17H26O4/c1-6-21-16(18)15(12(2)3)17(4,19)11-13-7-9-14(20-5)10-8-13/h7-10,12,15,19H,6,11H2,1-5H3
InChIKeyBRGINFNZCMLUEZ-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.82
Rot. Bonds7

About ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate

ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate (PubChem CID 63271146) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
PubChem CID63271146
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(C)(O)Cc1ccc(OC)cc1
InChIInChI=1S/C17H26O4/c1-6-21-16(18)15(12(2)3)17(4,19)11-13-7-9-14(20-5)10-8-13/h7-10,12,15,19H,6,11H2,1-5H3
InChIKeyBRGINFNZCMLUEZ-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
CID 114081535
1-(4-methoxyphenyl)-2,3-dimethylpentan-2-ol
CID 79444953
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate (CID 63271146) is ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate is CCOC(=O)C(C(C)C)C(C)(O)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate?
The InChIKey is BRGINFNZCMLUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-21-16(18)15(12(2)3)17(4,19)11-13-7-9-14(20-5)10-8-13/h7-10,12,15,19H,6,11H2,1-5H3.
What are the key properties of ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate?
ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate has a molecular weight of 294.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 63271146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).