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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5352481
CID 5352481
CID 5363137
CID 5363137
CID 90899
CID 90899
CID 6506403
CID 6506403
CID 71316381
CID 71316381
CID 536537
CID 536537
CID 19693553
CID 19693553
CID 131953096
CID 131953096
CID 44287066
CID 44287066
CID 163027670
CID 163027670
CID 94005045
CID 94005045
CID 94005047
CID 94005047

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).