3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C12H16O3 — CID 87389323

IUPAC3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCC1=CC2(C=O)OC2C(C)=C1OC(C)C
InChIInChI=1S/C12H16O3/c1-7(2)14-10-8(3)5-12(6-13)11(15-12)9(10)4/h5-7,11H,1-4H3
InChIKeyOCZKFURTXVYERU-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.98
Rot. Bonds3

About 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 87389323) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID87389323
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCC1=CC2(C=O)OC2C(C)=C1OC(C)C
InChIInChI=1S/C12H16O3/c1-7(2)14-10-8(3)5-12(6-13)11(15-12)9(10)4/h5-7,11H,1-4H3
InChIKeyOCZKFURTXVYERU-UHFFFAOYSA-N
XLogP1.98
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 87389323) is 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is CC1=CC2(C=O)OC2C(C)=C1OC(C)C.
What is the InChIKey of 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is OCZKFURTXVYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)14-10-8(3)5-12(6-13)11(15-12)9(10)4/h5-7,11H,1-4H3.
What are the key properties of 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-propan-2-yloxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87389323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).