1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one

C14H20O2 — CID 23594284

IUPAC1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)OCC12
InChIInChI=1S/C14H20O2/c1-9(2)14-6-4-13(3,5-7-14)11-10(14)8-16-12(11)15/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyDCLWNEZWJVLBIA-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.79
Rot. Bonds1

About 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one

1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one (PubChem CID 23594284) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one.

Molecular Properties

Compound Name1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
PubChem CID23594284
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)OCC12
InChIInChI=1S/C14H20O2/c1-9(2)14-6-4-13(3,5-7-14)11-10(14)8-16-12(11)15/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyDCLWNEZWJVLBIA-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 101328296
(1S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209878
1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15180746
(1R,2R,6R,7R)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124911215
(1R,2S,6S,7S)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98125465
(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905420
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905872
1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4111172
barium(2+);1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 101328275
(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 7456365
1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 14244006

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
The IUPAC name of 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one (CID 23594284) is 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one.
What is the SMILES notation for 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
The canonical SMILES for 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one is CC(C)C12C=CC(C)(CC1)C1C(=O)OCC12.
What is the InChIKey of 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
The InChIKey is DCLWNEZWJVLBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)14-6-4-13(3,5-7-14)11-10(14)8-16-12(11)15/h4,6,9-11H,5,7-8H2,1-3H3.
What are the key properties of 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one?
1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one has a molecular weight of 220.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one is sourced from PubChem (CID 23594284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).