3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde

C9H10O2 — CID 89223195

IUPAC3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
SMILESCC1=C(C=O)C2C=CC1(C)O2
InChIInChI=1S/C9H10O2/c1-6-7(5-10)8-3-4-9(6,2)11-8/h3-5,8H,1-2H3
InChIKeyAEUOPTSXBPKDMA-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.23
Rot. Bonds1

About 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde

3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde (PubChem CID 89223195) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
PubChem CID89223195
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
SMILESCC1=C(C=O)C2C=CC1(C)O2
InChIInChI=1S/C9H10O2/c1-6-7(5-10)8-3-4-9(6,2)11-8/h3-5,8H,1-2H3
InChIKeyAEUOPTSXBPKDMA-UHFFFAOYSA-N
XLogP1.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The IUPAC name of 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde (CID 89223195) is 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde.
What is the SMILES notation for 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The canonical SMILES for 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde is CC1=C(C=O)C2C=CC1(C)O2.
What is the InChIKey of 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The InChIKey is AEUOPTSXBPKDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-6-7(5-10)8-3-4-9(6,2)11-8/h3-5,8H,1-2H3.
What are the key properties of 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde has a molecular weight of 150.18 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde is sourced from PubChem (CID 89223195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).