[(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate

C13H16O4 — CID 5363636

IUPAC[(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate
SMILESCC(=O)O/C=C/C12OC1(C)C=CC(=O)C2(C)C
InChIInChI=1S/C13H16O4/c1-9(14)16-8-7-13-11(2,3)10(15)5-6-12(13,4)17-13/h5-8H,1-4H3/b8-7+
InChIKeyOIAKVBXBQCBZSB-BQYQJAHWSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds2

About [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate

[(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate (PubChem CID 5363636) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate.

Molecular Properties

Compound Name[(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate
PubChem CID5363636
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate
SMILESCC(=O)O/C=C/C12OC1(C)C=CC(=O)C2(C)C
InChIInChI=1S/C13H16O4/c1-9(14)16-8-7-13-11(2,3)10(15)5-6-12(13,4)17-13/h5-8H,1-4H3/b8-7+
InChIKeyOIAKVBXBQCBZSB-BQYQJAHWSA-N
XLogP1.76
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate with MolForge

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Related Compounds

[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
2,2,6-Trimethyl-1-[2-(2-methyl-[1,3]dioxolan-2-yl)-vinyl]-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5368082
[(1Z)-1-[(3aS,7aS)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482035

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate?
The IUPAC name of [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate (CID 5363636) is [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate.
What is the SMILES notation for [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate?
The canonical SMILES for [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate is CC(=O)O/C=C/C12OC1(C)C=CC(=O)C2(C)C.
What is the InChIKey of [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate?
The InChIKey is OIAKVBXBQCBZSB-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)16-8-7-13-11(2,3)10(15)5-6-12(13,4)17-13/h5-8H,1-4H3/b8-7+.
What are the key properties of [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate?
[(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,2,6-trimethyl-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethenyl] acetate is sourced from PubChem (CID 5363636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).