3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one

C13H16O3 — CID 5372059

IUPAC3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one
SMILESCC(=O)/C=C/C12OC(C)=CC1C(=O)C2(C)C
InChIInChI=1S/C13H16O3/c1-8(14)5-6-13-10(7-9(2)16-13)11(15)12(13,3)4/h5-7,10H,1-4H3/b6-5+
InChIKeyDUEYOOZUZMHLPS-AATRIKPKSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds2

About 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one

3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one (PubChem CID 5372059) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one
PubChem CID5372059
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one
SMILESCC(=O)/C=C/C12OC(C)=CC1C(=O)C2(C)C
InChIInChI=1S/C13H16O3/c1-8(14)5-6-13-10(7-9(2)16-13)11(15)12(13,3)4/h5-7,10H,1-4H3/b6-5+
InChIKeyDUEYOOZUZMHLPS-AATRIKPKSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one with MolForge

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Related Compounds

4-(3,7,7-Trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 584553
3-Methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)-but-3-en-2-one
CID 591097
(Z)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 5372060
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
(E)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 6537009

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one (CID 5372059) is 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one is CC(=O)/C=C/C12OC(C)=CC1C(=O)C2(C)C.
What is the InChIKey of 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is DUEYOOZUZMHLPS-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(14)5-6-13-10(7-9(2)16-13)11(15)12(13,3)4/h5-7,10H,1-4H3/b6-5+.
What are the key properties of 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one?
3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 220.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-1-[(E)-3-oxobut-1-enyl]-2-oxabicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 5372059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).