4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde

C15H22O2 — CID 72733386

IUPAC4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
SMILESCC12CCC3C(C=C(C=O)CCC1O2)C3(C)C
InChIInChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3
InChIKeyZWFIFCRKFITASO-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds1

About 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde

4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde (PubChem CID 72733386) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde.

Molecular Properties

Compound Name4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
PubChem CID72733386
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
SMILESCC12CCC3C(C=C(C=O)CCC1O2)C3(C)C
InChIInChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3
InChIKeyZWFIFCRKFITASO-UHFFFAOYSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
The IUPAC name of 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde (CID 72733386) is 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde.
What is the SMILES notation for 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
The canonical SMILES for 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde is CC12CCC3C(C=C(C=O)CCC1O2)C3(C)C.
What is the InChIKey of 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
The InChIKey is ZWFIFCRKFITASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3.
What are the key properties of 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde?
4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde is sourced from PubChem (CID 72733386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).