1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one

C13H18O2 — CID 146424591

IUPAC1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=CCC2OCCC2=C1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(14)10-4-5-11-9(8-10)6-7-15-11/h4,8,11H,5-7H2,1-3H3
InChIKeyPKSJKLFQOCMCLN-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds1

About 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one

1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one (PubChem CID 146424591) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
PubChem CID146424591
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=CCC2OCCC2=C1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(14)10-4-5-11-9(8-10)6-7-15-11/h4,8,11H,5-7H2,1-3H3
InChIKeyPKSJKLFQOCMCLN-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one (CID 146424591) is 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1=CCC2OCCC2=C1.
What is the InChIKey of 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one?
The InChIKey is PKSJKLFQOCMCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)12(14)10-4-5-11-9(8-10)6-7-15-11/h4,8,11H,5-7H2,1-3H3.
What are the key properties of 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one?
1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,7,7a-tetrahydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146424591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).