(1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

C12H16O3 — CID 164680734

IUPAC(1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)CCC12C=C[C@H](CC1C)OC2=O
InChIInChI=1S/C12H16O3/c1-8-7-10-4-6-12(8,11(14)15-10)5-3-9(2)13/h4,6,8,10H,3,5,7H2,1-2H3/t8?,10-,12?/m1/s1
InChIKeyBMAIUGLMXCHSFK-KRBLXSNTSA-N
MW208.26 g/mol
LogP1.86
Rot. Bonds3

About (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 164680734) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID164680734
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)CCC12C=C[C@H](CC1C)OC2=O
InChIInChI=1S/C12H16O3/c1-8-7-10-4-6-12(8,11(14)15-10)5-3-9(2)13/h4,6,8,10H,3,5,7H2,1-2H3/t8?,10-,12?/m1/s1
InChIKeyBMAIUGLMXCHSFK-KRBLXSNTSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one with MolForge

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Related Compounds

(8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 138978297
(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one
CID 70206328
(3S)-3-benzyl-3-(3-oxobutyl)oxolane-2,4-dione
CID 46848701
4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one
CID 10607859
4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)butan-2-one
CID 13462259
(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 134891923
4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 24975861
(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839
(3aR,4aS,5S,5aR,6aR)-5a-methyl-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
CID 11085783
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810

Frequently Asked Questions

What is the IUPAC name of (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 164680734) is (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC(=O)CCC12C=C[C@H](CC1C)OC2=O.
What is the InChIKey of (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is BMAIUGLMXCHSFK-KRBLXSNTSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-7-10-4-6-12(8,11(14)15-10)5-3-9(2)13/h4,6,8,10H,3,5,7H2,1-2H3/t8?,10-,12?/m1/s1.
What are the key properties of (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 208.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-methyl-4-(3-oxobutyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 164680734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).