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

C11H12O4 — CID 87217754

IUPACmethyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate
SMILESCOC(=O)/C=C1\OC(=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/b9-6-
InChIKeyROJYZVWRKFXCHZ-TWGQIWQCSA-N
MW208.21 g/mol
LogP1.47
Rot. Bonds1

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

methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate (PubChem CID 87217754) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate
PubChem CID87217754
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate
SMILESCOC(=O)/C=C1\OC(=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/b9-6-
InChIKeyROJYZVWRKFXCHZ-TWGQIWQCSA-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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Related Compounds

Sedanonic acid lactone
CID 10932278
3-(Dibromomethylidene)-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 132249975
Sedanonic anhydride
CID 71514785
3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380
4-Hydroxy-6-methyl-3-octylpyran-2-one
CID 100935594
Setosphapyrone D
CID 139590085
3-Hexyl-4-hydroxy-6-methylpyran-2-one
CID 145958272
Methyl 7-(5-hexyl-4-hydroxy-6-oxopyran-2-yl)heptanoate
CID 168271890
6-Butyl-3-hexyl-4-hydroxypyran-2-one
CID 139584412
3-Hexyl-5-methylidenefuran-2-one
CID 12914775
Ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
CID 101410529
ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate
CID 102123002

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate (CID 87217754) is methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate is COC(=O)/C=C1\OC(=O)C2=C1CCCC2.
What is the InChIKey of methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
The InChIKey is ROJYZVWRKFXCHZ-TWGQIWQCSA-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/b9-6-.
What are the key properties of methyl (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate?
methyl (2Z)-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 (2Z)-2-(3-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 87217754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).