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

C13H20O2 — CID 123672391

IUPAC1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C(C)C2OC2CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4/h5-6,8,10-12H,7H2,1-4H3
InChIKeyVJZGPOMAWWFLPR-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds2

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

1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one (PubChem CID 123672391) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
PubChem CID123672391
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C(C)C2OC2CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4/h5-6,8,10-12H,7H2,1-4H3
InChIKeyVJZGPOMAWWFLPR-UHFFFAOYSA-N
XLogP2.58
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
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-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
The IUPAC name of 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one (CID 123672391) is 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
The canonical SMILES for 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one is CC=CC(=O)C1C(C)C2OC2CC1(C)C.
What is the InChIKey of 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
The InChIKey is VJZGPOMAWWFLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4/h5-6,8,10-12H,7H2,1-4H3.
What are the key properties of 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one is sourced from PubChem (CID 123672391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).