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

C14H20O2 — CID 5372302

IUPAC(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C14H20O2/c1-10(9-11(2)15)14-12(3,4)7-6-8-13(14,5)16-14/h6,8-9H,7H2,1-5H3/b10-9+
InChIKeyLJJDCNNSHZJFGU-MDZDMXLPSA-N
MW220.31 g/mol
LogP3.04
Rot. Bonds2

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

(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one (PubChem CID 5372302) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
PubChem CID5372302
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C14H20O2/c1-10(9-11(2)15)14-12(3,4)7-6-8-13(14,5)16-14/h6,8-9H,7H2,1-5H3/b10-9+
InChIKeyLJJDCNNSHZJFGU-MDZDMXLPSA-N
XLogP3.04
TPSA29.60 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5,6-Epoxy-3-dehydroretinal
CID 6449988
4,5-Epoxy-alpha-ionone
CID 129865699
4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-3-en-2-one
CID 154391684
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
6-(1,3-Dimethyl-buta-1,3-dienyl)-1,5,5-trimethyl-7-oxa-bicyclo[4.1.0]hept-2-ene
CID 5370850
3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal
CID 3082157
1,5,5,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-2-ene
CID 15390028
C13-epoxide
CID 12640369
(Z)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
CID 21160551
2-tert-butyl-2,4-dimethyl-3H-pyran-6-one
CID 21676672

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one?
The IUPAC name of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one (CID 5372302) is (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one?
The canonical SMILES for (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one is CC(=O)/C=C(\C)C12OC1(C)C=CCC2(C)C.
What is the InChIKey of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one?
The InChIKey is LJJDCNNSHZJFGU-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(9-11(2)15)14-12(3,4)7-6-8-13(14,5)16-14/h6,8-9H,7H2,1-5H3/b10-9+.
What are the key properties of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one?
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-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 (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one is sourced from PubChem (CID 5372302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).