2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C12H12O — CID 54104009

IUPAC2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC=Cc1cc2cc(C=CC)c1o2
InChIInChI=1S/C12H12O/c1-3-5-9-7-11-8-10(6-4-2)12(9)13-11/h3-8H,1-2H3
InChIKeyNCLUHEQDCVFMPY-UHFFFAOYSA-N
MW172.23 g/mol
LogP3.94
Rot. Bonds2

About 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 54104009) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID54104009
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC=Cc1cc2cc(C=CC)c1o2
InChIInChI=1S/C12H12O/c1-3-5-9-7-11-8-10(6-4-2)12(9)13-11/h3-8H,1-2H3
InChIKeyNCLUHEQDCVFMPY-UHFFFAOYSA-N
XLogP3.94
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 54104009) is 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CC=Cc1cc2cc(C=CC)c1o2.
What is the InChIKey of 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is NCLUHEQDCVFMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-3-5-9-7-11-8-10(6-4-2)12(9)13-11/h3-8H,1-2H3.
What are the key properties of 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 172.23 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-1-enyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 54104009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).