9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione

C19H18O3 — CID 172699559

IUPAC9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
SMILESCc1ccccc1OC1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C19H18O3/c1-9-4-2-3-5-13(9)22-14-8-12-15-10-6-7-11(18(10)20)16(15)17(14)19(12)21/h2-7,10-12,14-17H,8H2,1H3
InChIKeyCTXPSTMCLQQRPP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.58
Rot. Bonds2

About 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione

9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione (PubChem CID 172699559) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione.

Molecular Properties

Compound Name9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
PubChem CID172699559
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
SMILESCc1ccccc1OC1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C19H18O3/c1-9-4-2-3-5-13(9)22-14-8-12-15-10-6-7-11(18(10)20)16(15)17(14)19(12)21/h2-7,10-12,14-17H,8H2,1H3
InChIKeyCTXPSTMCLQQRPP-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
The IUPAC name of 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione (CID 172699559) is 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione.
What is the SMILES notation for 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
The canonical SMILES for 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione is Cc1ccccc1OC1CC2C(=O)C1C1C3C=CC(C3=O)C21.
What is the InChIKey of 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
The InChIKey is CTXPSTMCLQQRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-9-4-2-3-5-13(9)22-14-8-12-15-10-6-7-11(18(10)20)16(15)17(14)19(12)21/h2-7,10-12,14-17H,8H2,1H3.
What are the key properties of 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione?
9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione has a molecular weight of 294.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione is sourced from PubChem (CID 172699559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).