(9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate

C17H24O4 — CID 75244858

IUPAC(9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate
SMILESCC(=O)OC1CC2(C)OC2CCC(C=O)=CC2C1C2(C)C
InChIInChI=1S/C17H24O4/c1-10(19)20-13-8-17(4)14(21-17)6-5-11(9-18)7-12-15(13)16(12,2)3/h7,9,12-15H,5-6,8H2,1-4H3
InChIKeyYMAUHVYKJCCITR-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.66
Rot. Bonds2

About (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate

(9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate (PubChem CID 75244858) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate.

Molecular Properties

Compound Name(9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate
PubChem CID75244858
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate
SMILESCC(=O)OC1CC2(C)OC2CCC(C=O)=CC2C1C2(C)C
InChIInChI=1S/C17H24O4/c1-10(19)20-13-8-17(4)14(21-17)6-5-11(9-18)7-12-15(13)16(12,2)3/h7,9,12-15H,5-6,8H2,1-4H3
InChIKeyYMAUHVYKJCCITR-UHFFFAOYSA-N
XLogP2.66
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate?
The IUPAC name of (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate (CID 75244858) is (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate.
What is the SMILES notation for (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate?
The canonical SMILES for (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate is CC(=O)OC1CC2(C)OC2CCC(C=O)=CC2C1C2(C)C.
What is the InChIKey of (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate?
The InChIKey is YMAUHVYKJCCITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(19)20-13-8-17(4)14(21-17)6-5-11(9-18)7-12-15(13)16(12,2)3/h7,9,12-15H,5-6,8H2,1-4H3.
What are the key properties of (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate?
(9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate has a molecular weight of 292.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate is sourced from PubChem (CID 75244858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).