2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate

C13H14O3 — CID 126760815

IUPAC2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)c1cc2ccc1o2
InChIInChI=1S/C13H14O3/c1-8(2)12(14)16-13(3,4)10-7-9-5-6-11(10)15-9/h5-7H,1H2,2-4H3
InChIKeyLLSBJQUZOJHJBS-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.22
Rot. Bonds3

About 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate

2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 126760815) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate
PubChem CID126760815
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)c1cc2ccc1o2
InChIInChI=1S/C13H14O3/c1-8(2)12(14)16-13(3,4)10-7-9-5-6-11(10)15-9/h5-7H,1H2,2-4H3
InChIKeyLLSBJQUZOJHJBS-UHFFFAOYSA-N
XLogP3.22
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate
CID 126537122
2-(4-tert-butylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 118193786
2-(furan-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 58734392
7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate
CID 163959743
2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
CID 177106309
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-phenylpropan-2-yl 2-methylprop-2-enoate;trimethylsilylmethyl 2-methylprop-2-enoate
CID 86753510
2-hydrazinylpropan-2-yl 2-methylprop-2-enoate
CID 163490890
[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250863
CID 163759016
CID 163759016
[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 121306738
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate (CID 126760815) is 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)c1cc2ccc1o2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is LLSBJQUZOJHJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8(2)12(14)16-13(3,4)10-7-9-5-6-11(10)15-9/h5-7H,1H2,2-4H3.
What are the key properties of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate?
2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 126760815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).