1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene

C9H12O2 — CID 87365092

IUPAC1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCOC12C=CC=CC1O2
InChIInChI=1S/C9H12O2/c1-2-7-10-9-6-4-3-5-8(9)11-9/h3-6,8H,2,7H2,1H3
InChIKeyAJVVICBRFZXGEW-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.63
Rot. Bonds3

About 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 87365092) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID87365092
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCOC12C=CC=CC1O2
InChIInChI=1S/C9H12O2/c1-2-7-10-9-6-4-3-5-8(9)11-9/h3-6,8H,2,7H2,1H3
InChIKeyAJVVICBRFZXGEW-UHFFFAOYSA-N
XLogP1.63
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 87365092) is 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene is CCCOC12C=CC=CC1O2.
What is the InChIKey of 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is AJVVICBRFZXGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-7-10-9-6-4-3-5-8(9)11-9/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 152.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 87365092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).