5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C12H12F2O4 — CID 141274284

IUPAC5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(OC(F)F)=C(OCC3CC3)C1O2
InChIInChI=1S/C12H12F2O4/c13-11(14)17-8-3-4-12(6-15)10(18-12)9(8)16-5-7-1-2-7/h3-4,6-7,10-11H,1-2,5H2
InChIKeyBKKAMRRNGKRGDG-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.77
Rot. Bonds6

About 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141274284) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141274284
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESO=CC12C=CC(OC(F)F)=C(OCC3CC3)C1O2
InChIInChI=1S/C12H12F2O4/c13-11(14)17-8-3-4-12(6-15)10(18-12)9(8)16-5-7-1-2-7/h3-4,6-7,10-11H,1-2,5H2
InChIKeyBKKAMRRNGKRGDG-UHFFFAOYSA-N
XLogP1.77
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141059555
5-Ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141062124
4,5-Dimethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141178076

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141274284) is 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is O=CC12C=CC(OC(F)F)=C(OCC3CC3)C1O2.
What is the InChIKey of 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is BKKAMRRNGKRGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c13-11(14)17-8-3-4-12(6-15)10(18-12)9(8)16-5-7-1-2-7/h3-4,6-7,10-11H,1-2,5H2.
What are the key properties of 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 258.22 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-4-(difluoromethoxy)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141274284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).