5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene

C13H22O — CID 59942166

IUPAC5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene
SMILESCCC1C2C=CC(OC)(CC2)C1CC
InChIInChI=1S/C13H22O/c1-4-11-10-6-8-13(14-3,9-7-10)12(11)5-2/h6,8,10-12H,4-5,7,9H2,1-3H3
InChIKeyNTFZWNCXJKDUHU-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.40
Rot. Bonds3

About 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene

5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene (PubChem CID 59942166) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene
PubChem CID59942166
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene
SMILESCCC1C2C=CC(OC)(CC2)C1CC
InChIInChI=1S/C13H22O/c1-4-11-10-6-8-13(14-3,9-7-10)12(11)5-2/h6,8,10-12H,4-5,7,9H2,1-3H3
InChIKeyNTFZWNCXJKDUHU-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 101603132
{1-Methoxybicyclo[2.2.2]oct-5-en-2-yl}methanol
CID 13426889
1-Methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 2724147
methyl [(1R,2S,5R)-5-methyl-2-propan-2-yl-1-[(E)-prop-1-enyl]cyclohexyl] carbonate
CID 11821149
(1s,4r,5r,8s,9r)-5-Isopropyl-2,8-dimethyl-11-oxa-tricyclo[6,2,1,0 4,9]undec-2-ene
CID 15511532
[2,5-dimethyl-1-[(E)-prop-1-enyl]cyclohexyl] methyl carbonate
CID 134854617
(1R,2S,4S)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-ol
CID 134894492
(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene
CID 134935064
10,11-Epoxy-eremophil-1-ene
CID 6428330
(1R,2R,7S,8R)-1,4-dimethoxytricyclo[6.2.2.02,7]dodeca-3,9-diene
CID 13112018
(1R,2S,7R,8R)-1,4-dimethoxytricyclo[6.2.2.02,7]dodeca-3,9-diene
CID 13112019
spiro[2,3,4,4a,4b,5,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-6,5'-2H-furan]
CID 17953922

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene?
The IUPAC name of 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene (CID 59942166) is 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene is CCC1C2C=CC(OC)(CC2)C1CC.
What is the InChIKey of 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene?
The InChIKey is NTFZWNCXJKDUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-11-10-6-8-13(14-3,9-7-10)12(11)5-2/h6,8,10-12H,4-5,7,9H2,1-3H3.
What are the key properties of 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene?
5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene has a molecular weight of 194.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-1-methoxybicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 59942166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).