(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one

C13H18O2 — CID 88782240

IUPAC(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C13H18O2/c1-5-7-10(14)13-11(2,3)8-6-9-12(13,4)15-13/h5-7,9H,8H2,1-4H3/b7-5+
InChIKeyZPJTZTOBRYOCDA-FNORWQNLSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds2

About (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one

(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one (PubChem CID 88782240) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
PubChem CID88782240
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C13H18O2/c1-5-7-10(14)13-11(2,3)8-6-9-12(13,4)15-13/h5-7,9H,8H2,1-4H3/b7-5+
InChIKeyZPJTZTOBRYOCDA-FNORWQNLSA-N
XLogP2.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
2,2,4,4,7-Pentamethyl-1-oxaspiro[2.4]hept-6-en-5-one
CID 102235030
2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-ene-1-carbaldehyde
CID 130215717
(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130436895
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
1-[(2R)-2-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]oxiran-2-yl]prop-2-en-1-one
CID 10900693
2-Acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11075347
C13-epoxide
CID 12640369
(3R)-2,2,4,4-tetramethyl-1-oxaspiro[2.4]hept-6-en-5-one
CID 15744301
CID 45120329
CID 45120329
2,2-Dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 71372651

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one (CID 88782240) is (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one is C/C=C/C(=O)C12OC1(C)C=CCC2(C)C.
What is the InChIKey of (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one?
The InChIKey is ZPJTZTOBRYOCDA-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-7-10(14)13-11(2,3)8-6-9-12(13,4)15-13/h5-7,9H,8H2,1-4H3/b7-5+.
What are the key properties of (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one?
(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one is sourced from PubChem (CID 88782240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).