ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate

C14H16O4 — CID 134968073

IUPACethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
SMILESC=C[C@@]12C=CC(=O)C[C@@H]1/C(=C/C(=O)OCC)CO2
InChIInChI=1S/C14H16O4/c1-3-14-6-5-11(15)8-12(14)10(9-18-14)7-13(16)17-4-2/h3,5-7,12H,1,4,8-9H2,2H3/b10-7+/t12-,14-/m1/s1
InChIKeyFAGNGNBONQTQCC-IBAJTVCLSA-N
MW248.28 g/mol
LogP1.58
Rot. Bonds3

About ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate

ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate (PubChem CID 134968073) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
PubChem CID134968073
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
SMILESC=C[C@@]12C=CC(=O)C[C@@H]1/C(=C/C(=O)OCC)CO2
InChIInChI=1S/C14H16O4/c1-3-14-6-5-11(15)8-12(14)10(9-18-14)7-13(16)17-4-2/h3,5-7,12H,1,4,8-9H2,2H3/b10-7+/t12-,14-/m1/s1
InChIKeyFAGNGNBONQTQCC-IBAJTVCLSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate (CID 134968073) is ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate is C=C[C@@]12C=CC(=O)C[C@@H]1/C(=C/C(=O)OCC)CO2.
What is the InChIKey of ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
The InChIKey is FAGNGNBONQTQCC-IBAJTVCLSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-14-6-5-11(15)8-12(14)10(9-18-14)7-13(16)17-4-2/h3,5-7,12H,1,4,8-9H2,2H3/b10-7+/t12-,14-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate has a molecular weight of 248.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate is sourced from PubChem (CID 134968073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).