2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde

C11H14O2 — CID 73120788

IUPAC2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde
SMILESCC1C(=O)C(C)C2C=CC1C2C=O
InChIInChI=1S/C11H14O2/c1-6-8-3-4-9(10(8)5-12)7(2)11(6)13/h3-10H,1-2H3
InChIKeyXBMLIPFAGKYMRW-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.46
Rot. Bonds1

About 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde

2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde (PubChem CID 73120788) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde.

Molecular Properties

Compound Name2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde
PubChem CID73120788
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde
SMILESCC1C(=O)C(C)C2C=CC1C2C=O
InChIInChI=1S/C11H14O2/c1-6-8-3-4-9(10(8)5-12)7(2)11(6)13/h3-10H,1-2H3
InChIKeyXBMLIPFAGKYMRW-UHFFFAOYSA-N
XLogP1.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.46
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 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde?
The IUPAC name of 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde (CID 73120788) is 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde.
What is the SMILES notation for 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde?
The canonical SMILES for 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde is CC1C(=O)C(C)C2C=CC1C2C=O.
What is the InChIKey of 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde?
The InChIKey is XBMLIPFAGKYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-6-8-3-4-9(10(8)5-12)7(2)11(6)13/h3-10H,1-2H3.
What are the key properties of 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde?
2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde has a molecular weight of 178.23 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde is sourced from PubChem (CID 73120788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).