2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C12H18O3 — CID 10058954

IUPAC2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)(C)OC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-12(2,3)15-11-7-8-9(13)5-4-6-10(8)14-11/h11H,4-7H2,1-3H3
InChIKeyPYLVVZHFPJCKOP-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.56
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 10058954) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID10058954
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)(C)OC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-12(2,3)15-11-7-8-9(13)5-4-6-10(8)14-11/h11H,4-7H2,1-3H3
InChIKeyPYLVVZHFPJCKOP-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 10058954) is 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC(C)(C)OC1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is PYLVVZHFPJCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,3)15-11-7-8-9(13)5-4-6-10(8)14-11/h11H,4-7H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 10058954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).