3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

C13H18O4 — CID 75048850

IUPAC3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=C1CCC(O)C2OC
InChIInChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3
InChIKeyXJEUNELMMQEXLN-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds3

About 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 75048850) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID75048850
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=C1CCC(O)C2OC
InChIInChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3
InChIKeyXJEUNELMMQEXLN-UHFFFAOYSA-N
XLogP1.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 75048850) is 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one is CCCC=C1OC(=O)C2=C1CCC(O)C2OC.
What is the InChIKey of 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is XJEUNELMMQEXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3.
What are the key properties of 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one?
3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 75048850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).