methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate

C14H16O3 — CID 101485167

IUPACmethyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate
SMILESCOC(=O)C(C)/C(C)=C1/COc2ccccc21
InChIInChI=1S/C14H16O3/c1-9(10(2)14(15)16-3)12-8-17-13-7-5-4-6-11(12)13/h4-7,10H,8H2,1-3H3/b12-9-
InChIKeyORZTZDPIZBABOK-XFXZXTDPSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds2

About methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate

methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate (PubChem CID 101485167) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate
PubChem CID101485167
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate
SMILESCOC(=O)C(C)/C(C)=C1/COc2ccccc21
InChIInChI=1S/C14H16O3/c1-9(10(2)14(15)16-3)12-8-17-13-7-5-4-6-11(12)13/h4-7,10H,8H2,1-3H3/b12-9-
InChIKeyORZTZDPIZBABOK-XFXZXTDPSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate?
The IUPAC name of methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate (CID 101485167) is methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate.
What is the SMILES notation for methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate?
The canonical SMILES for methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate is COC(=O)C(C)/C(C)=C1/COc2ccccc21.
What is the InChIKey of methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate?
The InChIKey is ORZTZDPIZBABOK-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(10(2)14(15)16-3)12-8-17-13-7-5-4-6-11(12)13/h4-7,10H,8H2,1-3H3/b12-9-.
What are the key properties of methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate?
methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate has a molecular weight of 232.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(1-benzofuran-3-ylidene)-2-methylbutanoate is sourced from PubChem (CID 101485167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).