ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate

C16H24O3 — CID 71001645

IUPACethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(OC)cc1)C(C)(C)C
InChIInChI=1S/C16H24O3/c1-6-19-15(17)14(16(2,3)4)11-12-7-9-13(18-5)10-8-12/h7-10,14H,6,11H2,1-5H3/t14-/m1/s1
InChIKeyXZOJBANWYJHIMY-CQSZACIVSA-N
MW264.37 g/mol
LogP3.46
Rot. Bonds5

About ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate

ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate (PubChem CID 71001645) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
PubChem CID71001645
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nameethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(OC)cc1)C(C)(C)C
InChIInChI=1S/C16H24O3/c1-6-19-15(17)14(16(2,3)4)11-12-7-9-13(18-5)10-8-12/h7-10,14H,6,11H2,1-5H3/t14-/m1/s1
InChIKeyXZOJBANWYJHIMY-CQSZACIVSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
CID 63271146
diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate
CID 132573295
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate (CID 71001645) is ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate is CCOC(=O)[C@@H](Cc1ccc(OC)cc1)C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate?
The InChIKey is XZOJBANWYJHIMY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-19-15(17)14(16(2,3)4)11-12-7-9-13(18-5)10-8-12/h7-10,14H,6,11H2,1-5H3/t14-/m1/s1.
What are the key properties of ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate?
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate has a molecular weight of 264.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 71001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).