(2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene

C15H22O — CID 91750424

IUPAC(2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene
SMILESC/C1=C\C2OC2/C(C)=C/CC(C)(C)/C=C/C1
InChIInChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+
InChIKeyCURDSHVMYFYNIX-GQRUBBQQSA-N
MW218.34 g/mol
LogP4.02
Rot. Bonds

About (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene

(2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene (PubChem CID 91750424) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene.

Molecular Properties

Compound Name(2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene
PubChem CID91750424
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene
SMILESC/C1=C\C2OC2/C(C)=C/CC(C)(C)/C=C/C1
InChIInChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+
InChIKeyCURDSHVMYFYNIX-GQRUBBQQSA-N
XLogP4.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.02
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 (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene?
The IUPAC name of (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene (CID 91750424) is (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene.
What is the SMILES notation for (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene?
The canonical SMILES for (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene is C/C1=C\C2OC2/C(C)=C/CC(C)(C)/C=C/C1.
What is the InChIKey of (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene?
The InChIKey is CURDSHVMYFYNIX-GQRUBBQQSA-N. The full InChI is InChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+.
What are the key properties of (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene?
(2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene has a molecular weight of 218.34 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene is sourced from PubChem (CID 91750424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).