2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one

C13H16O3 — CID 5363805

IUPAC2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC(=O)/C=C/C12OC1(C)C=CC(=O)C2(C)C
InChIInChI=1S/C13H16O3/c1-9(14)5-8-13-11(2,3)10(15)6-7-12(13,4)16-13/h5-8H,1-4H3/b8-5+
InChIKeyOQJIRPICKJYVES-VMPITWQZSA-N
MW220.27 g/mol
LogP1.82
Rot. Bonds2

About 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one

2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 5363805) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID5363805
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC(=O)/C=C/C12OC1(C)C=CC(=O)C2(C)C
InChIInChI=1S/C13H16O3/c1-9(14)5-8-13-11(2,3)10(15)6-7-12(13,4)16-13/h5-8H,1-4H3/b8-5+
InChIKeyOQJIRPICKJYVES-VMPITWQZSA-N
XLogP1.82
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one
CID 154391684
1,2,2,4,5,6-Hexamethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 539816
1-Ethene,2-(2,2,5a-trimethyl-3-oxo-1a,2,3,5a-tetrahydro-1-benzoxiren-1-yl)-1-(acetoxy)
CID 5363636
4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
CID 5372302
2,2,4,4,7-Pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one
CID 102235030
(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130436895
Ethane;6-ethyl-1,5-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one;propane
CID 143197082
1,5-Dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane
CID 143197084
(1S,6R)-1,5,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 164013057
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
1-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one
CID 173461035

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 5363805) is 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one is CC(=O)/C=C/C12OC1(C)C=CC(=O)C2(C)C.
What is the InChIKey of 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is OQJIRPICKJYVES-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(14)5-8-13-11(2,3)10(15)6-7-12(13,4)16-13/h5-8H,1-4H3/b8-5+.
What are the key properties of 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-1-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 5363805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).