1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one

C13H18O2 — CID 173461035

IUPAC1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C(C)(C)CC=C2OC21C
InChIInChI=1S/C13H18O2/c1-5-6-9(14)11-12(2,3)8-7-10-13(11,4)15-10/h5-7,11H,8H2,1-4H3
InChIKeyVTTNYCMXUXXDAM-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds2

About 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one

1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one (PubChem CID 173461035) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one
PubChem CID173461035
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C(C)(C)CC=C2OC21C
InChIInChI=1S/C13H18O2/c1-5-6-9(14)11-12(2,3)8-7-10-13(11,4)15-10/h5-7,11H,8H2,1-4H3
InChIKeyVTTNYCMXUXXDAM-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one?
The IUPAC name of 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one (CID 173461035) is 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one.
What is the SMILES notation for 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one?
The canonical SMILES for 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one is CC=CC(=O)C1C(C)(C)CC=C2OC21C.
What is the InChIKey of 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one?
The InChIKey is VTTNYCMXUXXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-9(14)11-12(2,3)8-7-10-13(11,4)15-10/h5-7,11H,8H2,1-4H3.
What are the key properties of 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one?
1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-5-en-2-yl)but-2-en-1-one is sourced from PubChem (CID 173461035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).