5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one

C14H20O2 — CID 139981183

IUPAC5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
SMILESC=CCC=C1C(=O)C2(C)CCC1C(C)(C)O2
InChIInChI=1S/C14H20O2/c1-5-6-7-10-11-8-9-14(4,12(10)15)16-13(11,2)3/h5,7,11H,1,6,8-9H2,2-4H3
InChIKeyZWADNBDPCHGKEX-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.04
Rot. Bonds2

About 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one

5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one (PubChem CID 139981183) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one.

Molecular Properties

Compound Name5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
PubChem CID139981183
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
SMILESC=CCC=C1C(=O)C2(C)CCC1C(C)(C)O2
InChIInChI=1S/C14H20O2/c1-5-6-7-10-11-8-9-14(4,12(10)15)16-13(11,2)3/h5,7,11H,1,6,8-9H2,2-4H3
InChIKeyZWADNBDPCHGKEX-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one?
The IUPAC name of 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one (CID 139981183) is 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one.
What is the SMILES notation for 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one?
The canonical SMILES for 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one is C=CCC=C1C(=O)C2(C)CCC1C(C)(C)O2.
What is the InChIKey of 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one?
The InChIKey is ZWADNBDPCHGKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-6-7-10-11-8-9-14(4,12(10)15)16-13(11,2)3/h5,7,11H,1,6,8-9H2,2-4H3.
What are the key properties of 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one?
5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one has a molecular weight of 220.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one is sourced from PubChem (CID 139981183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).