(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate

C12H16O4 — CID 118504392

IUPAC(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCC1OC(=O)C2
InChIInChI=1S/C12H16O4/c1-8(2)11(14)16-12-6-4-3-5-9(12)15-10(13)7-12/h9H,1,3-7H2,2H3
InChIKeyBBBWKEKWABMORW-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.73
Rot. Bonds2

About (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate

(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate (PubChem CID 118504392) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
PubChem CID118504392
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCC1OC(=O)C2
InChIInChI=1S/C12H16O4/c1-8(2)11(14)16-12-6-4-3-5-9(12)15-10(13)7-12/h9H,1,3-7H2,2H3
InChIKeyBBBWKEKWABMORW-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.73
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 (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate (CID 118504392) is (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCCCC1OC(=O)C2.
What is the InChIKey of (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The InChIKey is BBBWKEKWABMORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)11(14)16-12-6-4-3-5-9(12)15-10(13)7-12/h9H,1,3-7H2,2H3.
What are the key properties of (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 118504392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).