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

C12H18O2 — CID 175217721

IUPAC5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCOC1=CC=CC2(CCC)OC12
InChIInChI=1S/C12H18O2/c1-3-7-12-8-5-6-10(11(12)14-12)13-9-4-2/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyIDJNFLZXFCDZQY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.80
Rot. Bonds5

About 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 175217721) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID175217721
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCOC1=CC=CC2(CCC)OC12
InChIInChI=1S/C12H18O2/c1-3-7-12-8-5-6-10(11(12)14-12)13-9-4-2/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyIDJNFLZXFCDZQY-UHFFFAOYSA-N
XLogP2.80
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.80
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 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 175217721) is 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CCCOC1=CC=CC2(CCC)OC12.
What is the InChIKey of 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is IDJNFLZXFCDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-7-12-8-5-6-10(11(12)14-12)13-9-4-2/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 194.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propoxy-1-propyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 175217721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).