anisole;ethyl 2-methylpropanoate

C13H20O3 — CID 177064087

IUPACanisole;ethyl 2-methylpropanoate
SMILESCCOC(=O)C(C)C.COc1ccccc1
InChIInChI=1S/C7H8O.C6H12O2/c1-8-7-5-3-2-4-6-7;1-4-8-6(7)5(2)3/h2-6H,1H3;5H,4H2,1-3H3
InChIKeySAZJQRKXFFPNTG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.90
Rot. Bonds3

About anisole;ethyl 2-methylpropanoate

anisole;ethyl 2-methylpropanoate (PubChem CID 177064087) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is anisole;ethyl 2-methylpropanoate.

Molecular Properties

Compound Nameanisole;ethyl 2-methylpropanoate
PubChem CID177064087
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameanisole;ethyl 2-methylpropanoate
SMILESCCOC(=O)C(C)C.COc1ccccc1
InChIInChI=1S/C7H8O.C6H12O2/c1-8-7-5-3-2-4-6-7;1-4-8-6(7)5(2)3/h2-6H,1H3;5H,4H2,1-3H3
InChIKeySAZJQRKXFFPNTG-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
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ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
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ethyl 1-phenoxyethyl carbonate
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Frequently Asked Questions

What is the IUPAC name of anisole;ethyl 2-methylpropanoate?
The IUPAC name of anisole;ethyl 2-methylpropanoate (CID 177064087) is anisole;ethyl 2-methylpropanoate.
What is the SMILES notation for anisole;ethyl 2-methylpropanoate?
The canonical SMILES for anisole;ethyl 2-methylpropanoate is CCOC(=O)C(C)C.COc1ccccc1.
What is the InChIKey of anisole;ethyl 2-methylpropanoate?
The InChIKey is SAZJQRKXFFPNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H12O2/c1-8-7-5-3-2-4-6-7;1-4-8-6(7)5(2)3/h2-6H,1H3;5H,4H2,1-3H3.
What are the key properties of anisole;ethyl 2-methylpropanoate?
anisole;ethyl 2-methylpropanoate has a molecular weight of 224.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;ethyl 2-methylpropanoate is sourced from PubChem (CID 177064087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).