4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one

C13H18O2 — CID 584553

IUPAC4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC12OC(C)=CC1CC2(C)C
InChIInChI=1S/C13H18O2/c1-9(14)5-6-13-11(7-10(2)15-13)8-12(13,3)4/h5-7,11H,8H2,1-4H3
InChIKeyUFRISTCPIPEZTO-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds2

About 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one

4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one (PubChem CID 584553) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
PubChem CID584553
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC12OC(C)=CC1CC2(C)C
InChIInChI=1S/C13H18O2/c1-9(14)5-6-13-11(7-10(2)15-13)8-12(13,3)4/h5-7,11H,8H2,1-4H3
InChIKeyUFRISTCPIPEZTO-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 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'}

Analyze 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one with MolForge

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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
3-Methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)-but-3-en-2-one
CID 591097
3,7,7-Trimethyl-1-(3-oxo-but-1-enyl)-2-oxa-bicyclo[3.2.0]hept-3-en-6-one
CID 5372059
(Z)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 5372060
3,7,7-Trimethyl-1-penta-1,3-dienyl-2-oxabicyclo[3.2.0]hept-3-ene
CID 5372994
3-Methyl-4-(3,7,7-trimethyl-2-oxa-bicyclo[3.2.0]hept-3-en-1-yl)-but-3-en-2-one
CID 5373077
3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one
CID 71043723
(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
3,7,7-Trimethyl-1-(penta-1,3-dien-1-yl)-2-oxabicyclo[3.2.0]hept-3-ene
CID 21160606

Frequently Asked Questions

What is the IUPAC name of 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
The IUPAC name of 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one (CID 584553) is 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one is CC(=O)C=CC12OC(C)=CC1CC2(C)C.
What is the InChIKey of 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
The InChIKey is UFRISTCPIPEZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(14)5-6-13-11(7-10(2)15-13)8-12(13,3)4/h5-7,11H,8H2,1-4H3.
What are the key properties of 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-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 4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 584553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).