1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one

C13H18O3 — CID 162944691

IUPAC1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)C=CC1C2(C)COC1(C)CC(=O)C2
InChIInChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3
InChIKeyLYMNQFZEIGCRGT-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.91
Rot. Bonds2

About 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one

1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one (PubChem CID 162944691) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID162944691
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)C=CC1C2(C)COC1(C)CC(=O)C2
InChIInChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3
InChIKeyLYMNQFZEIGCRGT-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Annuionone B
CID 24776721
(-)-Annuionone B
CID 101417753
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10954780
(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10965729
(1S,8S,13S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134840147
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
CID 134917614
(1S,8S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134964172
(E)-1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-2-en-1-one
CID 23338076
1-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-2-en-1-one
CID 54314508
(E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
CID 89306962
1-(2,4,4-Trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
CID 123672391
5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 162853925

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one (CID 162944691) is 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one is CC(=O)C=CC1C2(C)COC1(C)CC(=O)C2.
What is the InChIKey of 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is LYMNQFZEIGCRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3.
What are the key properties of 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one?
1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 222.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 162944691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).