methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate

C11H12O4 — CID 66966451

IUPACmethyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate
SMILESCOC(=O)C=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C11H12O4/c1-14-10(12)6-9-7-4-2-3-5-8(7)11(13)15-9/h6H,2-5H2,1H3
InChIKeyROJYZVWRKFXCHZ-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.47
Rot. Bonds1

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

methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate (PubChem CID 66966451) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate
PubChem CID66966451
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate
SMILESCOC(=O)C=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C11H12O4/c1-14-10(12)6-9-7-4-2-3-5-8(7)11(13)15-9/h6H,2-5H2,1H3
InChIKeyROJYZVWRKFXCHZ-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
The IUPAC name of methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate (CID 66966451) is methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate is COC(=O)C=C1OC(=O)C2=C1CCCC2.
What is the InChIKey of methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
The InChIKey is ROJYZVWRKFXCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-10(12)6-9-7-4-2-3-5-8(7)11(13)15-9/h6H,2-5H2,1H3.
What are the key properties of methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate has a molecular weight of 208.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 66966451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).