ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C8H10O2 — CID 21291280

IUPACethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCO.c1cc2ccc1o2
InChIInChI=1S/C6H4O.C2H6O/c1-2-6-4-3-5(1)7-6;1-2-3/h1-4H;3H,2H2,1H3
InChIKeySFLCQWKJNDXPQS-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.87
Rot. Bonds

About ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 21291280) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Nameethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID21291280
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCO.c1cc2ccc1o2
InChIInChI=1S/C6H4O.C2H6O/c1-2-6-4-3-5(1)7-6;1-2-3/h1-4H;3H,2H2,1H3
InChIKeySFLCQWKJNDXPQS-UHFFFAOYSA-N
XLogP1.87
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 21291280) is ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CCO.c1cc2ccc1o2.
What is the InChIKey of ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is SFLCQWKJNDXPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O.C2H6O/c1-2-6-4-3-5(1)7-6;1-2-3/h1-4H;3H,2H2,1H3.
What are the key properties of ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 138.17 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 21291280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).