2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane

C12H20O2 — CID 87085237

IUPAC2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane
SMILESCCC1C=CCC(COCC2CO2)C1
InChIInChI=1S/C12H20O2/c1-2-10-4-3-5-11(6-10)7-13-8-12-9-14-12/h3-4,10-12H,2,5-9H2,1H3
InChIKeyCLQKNQJESAEQFE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.39
Rot. Bonds5

About 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane

2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane (PubChem CID 87085237) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane
PubChem CID87085237
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane
SMILESCCC1C=CCC(COCC2CO2)C1
InChIInChI=1S/C12H20O2/c1-2-10-4-3-5-11(6-10)7-13-8-12-9-14-12/h3-4,10-12H,2,5-9H2,1H3
InChIKeyCLQKNQJESAEQFE-UHFFFAOYSA-N
XLogP2.39
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R,8S)-8-methyl-6-(2-methylcyclohex-2-en-1-yl)-1,7-dioxaspiro[2.5]oct-4-ene
CID 44356264
(3R,6R,8S)-8-methyl-6-(2-methylcyclohex-2-en-1-yl)-1,7-dioxaspiro[2.5]oct-4-ene
CID 44356356
2-(3,7-Dimethyloct-6-enoxymethyl)oxirane
CID 15580334
(2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane
CID 163440268
[(2R,3R)-3-[(E,2R)-hex-4-en-2-yl]oxiran-2-yl]methanol
CID 131248788
Oxirane, [(3-cyclohexen-1-ylmethoxy)methyl]-
CID 2771947
[3-[(E)-hex-4-en-2-yl]oxiran-2-yl]methanol
CID 14039813
2-[(4-Ethenylcyclohexyl)oxymethyl]oxirane
CID 22497822
2-[Cyclohex-2-en-1-yl-[cyclohex-2-en-1-yl(oxiran-2-yl)methoxy]methyl]oxirane
CID 22561159
2-(2-Cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane
CID 22768278
(3-Hex-4-en-2-yloxiran-2-yl)methanol
CID 53644645
(1S,6Z,13R,15S,16R,17R)-15,16,17-trimethyl-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene
CID 58743211

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane?
The IUPAC name of 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane (CID 87085237) is 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane.
What is the SMILES notation for 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane?
The canonical SMILES for 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane is CCC1C=CCC(COCC2CO2)C1.
What is the InChIKey of 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane?
The InChIKey is CLQKNQJESAEQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-10-4-3-5-11(6-10)7-13-8-12-9-14-12/h3-4,10-12H,2,5-9H2,1H3.
What are the key properties of 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane?
2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane has a molecular weight of 196.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane is sourced from PubChem (CID 87085237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).