2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate

C12H14O3 — CID 129046962

IUPAC2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1cc2ccc1o2
InChIInChI=1S/C12H14O3/c1-8(2)12(13)14-6-5-9-7-10-3-4-11(9)15-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOLIJRNCTXISTJA-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.61
Rot. Bonds4

About 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate

2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate (PubChem CID 129046962) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate
PubChem CID129046962
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1cc2ccc1o2
InChIInChI=1S/C12H14O3/c1-8(2)12(13)14-6-5-9-7-10-3-4-11(9)15-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyOLIJRNCTXISTJA-UHFFFAOYSA-N
XLogP2.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate (CID 129046962) is 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate is CC(C)C(=O)OCCc1cc2ccc1o2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate?
The InChIKey is OLIJRNCTXISTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)12(13)14-6-5-9-7-10-3-4-11(9)15-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate?
2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate has a molecular weight of 206.24 g/mol, XLogP of 2.61, 4 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)ethyl 2-methylpropanoate is sourced from PubChem (CID 129046962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).