(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate

C10H12O4 — CID 10910445

IUPAC(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C10H12O4/c1-6(11)13-10-5-7-8(12)3-2-4-9(7)14-10/h10H,2-5H2,1H3
InChIKeyWLTIXLURAIUHQC-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.30
Rot. Bonds1

About (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate

(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate (PubChem CID 10910445) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate.

Molecular Properties

Compound Name(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
PubChem CID10910445
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1CC2=C(CCCC2=O)O1
InChIInChI=1S/C10H12O4/c1-6(11)13-10-5-7-8(12)3-2-4-9(7)14-10/h10H,2-5H2,1H3
InChIKeyWLTIXLURAIUHQC-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The IUPAC name of (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate (CID 10910445) is (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate.
What is the SMILES notation for (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The canonical SMILES for (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate is CC(=O)OC1CC2=C(CCCC2=O)O1.
What is the InChIKey of (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
The InChIKey is WLTIXLURAIUHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(11)13-10-5-7-8(12)3-2-4-9(7)14-10/h10H,2-5H2,1H3.
What are the key properties of (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate?
(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate has a molecular weight of 196.20 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate is sourced from PubChem (CID 10910445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).