methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate

C16H20O3 — CID 114732671

IUPACmethyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc2cccc(C)c2o1
InChIInChI=1S/C16H20O3/c1-4-5-9-13(16(17)18-3)14-10-12-8-6-7-11(2)15(12)19-14/h6-8,10,13H,4-5,9H2,1-3H3
InChIKeyDHPVKHJMKODAFD-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.19
Rot. Bonds5

About methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate

methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate (PubChem CID 114732671) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate
PubChem CID114732671
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc2cccc(C)c2o1
InChIInChI=1S/C16H20O3/c1-4-5-9-13(16(17)18-3)14-10-12-8-6-7-11(2)15(12)19-14/h6-8,10,13H,4-5,9H2,1-3H3
InChIKeyDHPVKHJMKODAFD-UHFFFAOYSA-N
XLogP4.19
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate?
The IUPAC name of methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate (CID 114732671) is methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate.
What is the SMILES notation for methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate?
The canonical SMILES for methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate is CCCCC(C(=O)OC)c1cc2cccc(C)c2o1.
What is the InChIKey of methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate?
The InChIKey is DHPVKHJMKODAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-5-9-13(16(17)18-3)14-10-12-8-6-7-11(2)15(12)19-14/h6-8,10,13H,4-5,9H2,1-3H3.
What are the key properties of methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate?
methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate has a molecular weight of 260.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate is sourced from PubChem (CID 114732671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).