1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

C13H16O4 — CID 72805569

IUPAC1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CC(C(C)(O)CO)O2
InChIInChI=1S/C13H16O4/c1-8(15)9-3-4-11-10(5-9)6-12(17-11)13(2,16)7-14/h3-5,12,14,16H,6-7H2,1-2H3
InChIKeyZKFODOHWZZQYEH-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.94
Rot. Bonds3

About 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone (PubChem CID 72805569) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID72805569
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CC(C(C)(O)CO)O2
InChIInChI=1S/C13H16O4/c1-8(15)9-3-4-11-10(5-9)6-12(17-11)13(2,16)7-14/h3-5,12,14,16H,6-7H2,1-2H3
InChIKeyZKFODOHWZZQYEH-UHFFFAOYSA-N
XLogP0.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone (CID 72805569) is 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone is CC(=O)c1ccc2c(c1)CC(C(C)(O)CO)O2.
What is the InChIKey of 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The InChIKey is ZKFODOHWZZQYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(15)9-3-4-11-10(5-9)6-12(17-11)13(2,16)7-14/h3-5,12,14,16H,6-7H2,1-2H3.
What are the key properties of 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone?
1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone has a molecular weight of 236.27 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 72805569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).