1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one

C20H32O3 — CID 70570700

IUPAC1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one
SMILESC=CC(C)(OC1CCCCO1)C1CC2CCC1(C)C(=O)C2(C)C
InChIInChI=1S/C20H32O3/c1-6-20(5,23-16-9-7-8-12-22-16)15-13-14-10-11-19(15,4)17(21)18(14,2)3/h6,14-16H,1,7-13H2,2-5H3
InChIKeyOFUOVNCAJNQLLV-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.51
Rot. Bonds4

About 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one

1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one (PubChem CID 70570700) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one
PubChem CID70570700
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one
SMILESC=CC(C)(OC1CCCCO1)C1CC2CCC1(C)C(=O)C2(C)C
InChIInChI=1S/C20H32O3/c1-6-20(5,23-16-9-7-8-12-22-16)15-13-14-10-11-19(15,4)17(21)18(14,2)3/h6,14-16H,1,7-13H2,2-5H3
InChIKeyOFUOVNCAJNQLLV-UHFFFAOYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one with MolForge

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Related Compounds

2-[2-(oxan-2-yloxy)propan-2-yloxy]oxane
CID 18680583
(1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one
CID 10561003
2-[[(1S,2R,4R)-5-ethenyl-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-5-enyl]oxy]oxane
CID 11054490
2,2,4-trimethyl-4-(oxan-2-yloxy)pentanoic acid
CID 167254183
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
2-(4-methyloct-1-en-4-yloxy)oxane
CID 15877491
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
2-[(E)-1-iodo-3-(2-methylspiro[3.3]heptan-2-yl)prop-1-enoxy]oxane
CID 88809531
1-ethenyl-4-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-2-oxabicyclo[2.2.2]octane
CID 23405467
ethane;formaldehyde;methane;2-methoxyoxane
CID 161263277
2-[(2S)-but-3-en-2-yl]oxyoxane
CID 11019115
2-ethyl-2-(oxan-2-yloxymethyl)cyclopentan-1-one
CID 71323020

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one?
The IUPAC name of 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one (CID 70570700) is 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one?
The canonical SMILES for 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one is C=CC(C)(OC1CCCCO1)C1CC2CCC1(C)C(=O)C2(C)C.
What is the InChIKey of 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one?
The InChIKey is OFUOVNCAJNQLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-20(5,23-16-9-7-8-12-22-16)15-13-14-10-11-19(15,4)17(21)18(14,2)3/h6,14-16H,1,7-13H2,2-5H3.
What are the key properties of 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one?
1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one has a molecular weight of 320.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 70570700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).