2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C12H18O3 — CID 20534718

IUPAC2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)COC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-8(2)7-14-12-6-9-10(13)4-3-5-11(9)15-12/h8,12H,3-7H2,1-2H3
InChIKeyADOIUWGBIWCIAH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds3

About 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 20534718) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID20534718
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)COC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-8(2)7-14-12-6-9-10(13)4-3-5-11(9)15-12/h8,12H,3-7H2,1-2H3
InChIKeyADOIUWGBIWCIAH-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 20534718) is 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC(C)COC1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is ADOIUWGBIWCIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)7-14-12-6-9-10(13)4-3-5-11(9)15-12/h8,12H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 20534718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).