(4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene

C15H26O — CID 6432846

IUPAC(4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene
SMILESCC1C/C=C/C(C)(C)CC2OC2(C)CCC1
InChIInChI=1S/C15H26O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,9,12-13H,6-8,10-11H2,1-4H3/b9-5+
InChIKeyMNJMQINRKGQYTP-WEVVVXLNSA-N
MW222.37 g/mol
LogP4.33
Rot. Bonds

About (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene

(4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene (PubChem CID 6432846) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene.

Molecular Properties

Compound Name(4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene
PubChem CID6432846
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene
SMILESCC1C/C=C/C(C)(C)CC2OC2(C)CCC1
InChIInChI=1S/C15H26O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,9,12-13H,6-8,10-11H2,1-4H3/b9-5+
InChIKeyMNJMQINRKGQYTP-WEVVVXLNSA-N
XLogP4.33
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene?
The IUPAC name of (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene (CID 6432846) is (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene.
What is the SMILES notation for (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene?
The canonical SMILES for (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene is CC1C/C=C/C(C)(C)CC2OC2(C)CCC1.
What is the InChIKey of (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene?
The InChIKey is MNJMQINRKGQYTP-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H26O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,9,12-13H,6-8,10-11H2,1-4H3/b9-5+.
What are the key properties of (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene?
(4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene has a molecular weight of 222.37 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene is sourced from PubChem (CID 6432846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).