4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one

C14H22O2 — CID 586162

IUPAC4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one
SMILESCC(=O)C=C(C)C12OC1(C)CCCC2(C)C
InChIInChI=1S/C14H22O2/c1-10(9-11(2)15)14-12(3,4)7-6-8-13(14,5)16-14/h9H,6-8H2,1-5H3
InChIKeyRNLTZJIZBIPGAV-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds2

About 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one

4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one (PubChem CID 586162) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one
PubChem CID586162
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one
SMILESCC(=O)C=C(C)C12OC1(C)CCCC2(C)C
InChIInChI=1S/C14H22O2/c1-10(9-11(2)15)14-12(3,4)7-6-8-13(14,5)16-14/h9H,6-8H2,1-5H3
InChIKeyRNLTZJIZBIPGAV-UHFFFAOYSA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one?
The IUPAC name of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one (CID 586162) is 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one.
What is the SMILES notation for 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one?
The canonical SMILES for 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one is CC(=O)C=C(C)C12OC1(C)CCCC2(C)C.
What is the InChIKey of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one?
The InChIKey is RNLTZJIZBIPGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(9-11(2)15)14-12(3,4)7-6-8-13(14,5)16-14/h9H,6-8H2,1-5H3.
What are the key properties of 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one?
4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one is sourced from PubChem (CID 586162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).