3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one

C11H10Cl2O2 — CID 22214685

IUPAC3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one
SMILESO=C1C2C3CC1C1(C=C(Cl)C(Cl)C21)CO3
InChIInChI=1S/C11H10Cl2O2/c12-5-2-11-3-15-6-1-4(11)10(14)7(6)8(11)9(5)13/h2,4,6-9H,1,3H2
InChIKeyCILAKVDLAXPXFT-UHFFFAOYSA-N
MW245.10 g/mol
LogP1.95
Rot. Bonds

About 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one

3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one (PubChem CID 22214685) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one.

Molecular Properties

Compound Name3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one
PubChem CID22214685
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one
SMILESO=C1C2C3CC1C1(C=C(Cl)C(Cl)C21)CO3
InChIInChI=1S/C11H10Cl2O2/c12-5-2-11-3-15-6-1-4(11)10(14)7(6)8(11)9(5)13/h2,4,6-9H,1,3H2
InChIKeyCILAKVDLAXPXFT-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Oxatetracyclo[7.3.0.0(2,6).0(4,9)]dodec-10-en-3-one, 11,12-dichloro-
CID 557699
10,11-Dichloro-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-11-en-3-one
CID 12727221

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one?
The IUPAC name of 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one (CID 22214685) is 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one.
What is the SMILES notation for 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one?
The canonical SMILES for 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one is O=C1C2C3CC1C1(C=C(Cl)C(Cl)C21)CO3.
What is the InChIKey of 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one?
The InChIKey is CILAKVDLAXPXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c12-5-2-11-3-15-6-1-4(11)10(14)7(6)8(11)9(5)13/h2,4,6-9H,1,3H2.
What are the key properties of 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one?
3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one has a molecular weight of 245.10 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-11-oxatetracyclo[6.4.0.01,5.06,10]dodec-2-en-7-one is sourced from PubChem (CID 22214685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).