2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C10H8O2 — CID 163593505

IUPAC2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESC=CC(=C)Oc1cc2ccc1o2
InChIInChI=1S/C10H8O2/c1-3-7(2)11-10-6-8-4-5-9(10)12-8/h3-6H,1-2H2
InChIKeyGRMWKFBEHUEEGN-UHFFFAOYSA-N
MW160.17 g/mol
LogP2.95
Rot. Bonds3

About 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 163593505) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID163593505
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESC=CC(=C)Oc1cc2ccc1o2
InChIInChI=1S/C10H8O2/c1-3-7(2)11-10-6-8-4-5-9(10)12-8/h3-6H,1-2H2
InChIKeyGRMWKFBEHUEEGN-UHFFFAOYSA-N
XLogP2.95
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 163593505) is 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is C=CC(=C)Oc1cc2ccc1o2.
What is the InChIKey of 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is GRMWKFBEHUEEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-3-7(2)11-10-6-8-4-5-9(10)12-8/h3-6H,1-2H2.
What are the key properties of 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 160.17 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yloxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 163593505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).