4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one

C13H18O2 — CID 154391684

IUPAC4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC12OC1(C)C=CCC2(C)C
InChIInChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3
InChIKeyUMKVKAWMASXRPJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds2

About 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one

4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one (PubChem CID 154391684) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one
PubChem CID154391684
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC12OC1(C)C=CCC2(C)C
InChIInChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3
InChIKeyUMKVKAWMASXRPJ-UHFFFAOYSA-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

4,5-Epoxy-alpha-ionone
CID 129865699
4-(3,7,7-Trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 584553
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
(Z)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 5372060
4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
CID 5372302
1,5,5,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-2-ene
CID 15390028
(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
(E)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 6537009
C13-epoxide
CID 12640369
(Z)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
CID 21160551

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one?
The IUPAC name of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one (CID 154391684) is 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one is CC(=O)C=CC12OC1(C)C=CCC2(C)C.
What is the InChIKey of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one?
The InChIKey is UMKVKAWMASXRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one?
4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-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 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 154391684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).