prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate

C12H14O5 — CID 87401609

IUPACprop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
SMILESC=CCOC(=O)C1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C12H14O5/c1-2-5-16-10(13)7-3-4-8-9(6-7)12(15)17-11(8)14/h2,7-9H,1,3-6H2
InChIKeyZIWWUEIYTPJETJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.83
Rot. Bonds3

About prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate

prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate (PubChem CID 87401609) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
PubChem CID87401609
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameprop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
SMILESC=CCOC(=O)C1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C12H14O5/c1-2-5-16-10(13)7-3-4-8-9(6-7)12(15)17-11(8)14/h2,7-9H,1,3-6H2
InChIKeyZIWWUEIYTPJETJ-UHFFFAOYSA-N
XLogP0.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The IUPAC name of prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate (CID 87401609) is prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate.
What is the SMILES notation for prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The canonical SMILES for prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate is C=CCOC(=O)C1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The InChIKey is ZIWWUEIYTPJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-5-16-10(13)7-3-4-8-9(6-7)12(15)17-11(8)14/h2,7-9H,1,3-6H2.
What are the key properties of prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate is sourced from PubChem (CID 87401609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).