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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Related Compounds

7-fluoro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 45083839
8-methylbicyclo[4.1.1]octa-2,4-diene-3,7-dicarbaldehyde
CID 89343336
(7S)-7-methyl-3-phenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 163653451
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(7R)-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 142417985
trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde
CID 14243904
(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
CID 102066620
(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one
CID 11105670
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653
(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde
CID 101345044

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).