(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate

C15H20O4 — CID 22168866

IUPAC(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC(C1CC)C1C(=O)OCC21
InChIInChI=1S/C15H20O4/c1-4-8-9-5-10(11-6-18-15(17)12(9)11)13(8)19-14(16)7(2)3/h8-13H,2,4-6H2,1,3H3
InChIKeyNWHKNEXGSSFQAW-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.94
Rot. Bonds3

About (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate

(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate (PubChem CID 22168866) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
PubChem CID22168866
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC(C1CC)C1C(=O)OCC21
InChIInChI=1S/C15H20O4/c1-4-8-9-5-10(11-6-18-15(17)12(9)11)13(8)19-14(16)7(2)3/h8-13H,2,4-6H2,1,3H3
InChIKeyNWHKNEXGSSFQAW-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.94
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 (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
The IUPAC name of (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate (CID 22168866) is (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
The canonical SMILES for (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC(C1CC)C1C(=O)OCC21.
What is the InChIKey of (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
The InChIKey is NWHKNEXGSSFQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-8-9-5-10(11-6-18-15(17)12(9)11)13(8)19-14(16)7(2)3/h8-13H,2,4-6H2,1,3H3.
What are the key properties of (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate?
(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 22168866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).