2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane

C12H18O2 — CID 22768278

IUPAC2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane
SMILESCC1OC1COCCC1C=CC=CC1
InChIInChI=1S/C12H18O2/c1-10-12(14-10)9-13-8-7-11-5-3-2-4-6-11/h2-5,10-12H,6-9H2,1H3
InChIKeyLOEXNVVWGDBRNU-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.31
Rot. Bonds5

About 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane

2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane (PubChem CID 22768278) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane.

Molecular Properties

Compound Name2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane
PubChem CID22768278
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane
SMILESCC1OC1COCCC1C=CC=CC1
InChIInChI=1S/C12H18O2/c1-10-12(14-10)9-13-8-7-11-5-3-2-4-6-11/h2-5,10-12H,6-9H2,1H3
InChIKeyLOEXNVVWGDBRNU-UHFFFAOYSA-N
XLogP2.31
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Oxirane, [(3-cyclohexen-1-ylmethoxy)methyl]-
CID 2771947
2-[(5-Ethylcyclohex-3-en-1-yl)methoxymethyl]oxirane
CID 87085237
2-[[(Z)-4-ethyl-2-methylhept-5-enoxy]methyl]oxirane
CID 87085372
2-[(5-Methylidenecyclohex-3-en-1-yl)methoxymethyl]oxirane
CID 88970884
2-(2-Methylhex-4-enoxymethyl)oxirane
CID 88975741
5-(2-Methoxyhex-5-enoxymethyl)cyclohexa-1,3-diene
CID 89081917
2-[(6-Methylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
CID 89342456
2-[(2-Propan-2-ylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
CID 90346468
2-[[(2Z,4E)-6,7,7-trimethylnona-2,4-dien-5-yl]oxymethyl]oxirane
CID 130346110
2-[[(5E,7Z)-3,3,4-trimethyldeca-5,7,9-trien-5-yl]oxymethyl]oxirane
CID 132035165
Ethane;2-[(7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane
CID 145353950
2-[(7-Methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)oxymethyl]oxirane
CID 145353951

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane?
The IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane (CID 22768278) is 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane.
What is the SMILES notation for 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane?
The canonical SMILES for 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane is CC1OC1COCCC1C=CC=CC1.
What is the InChIKey of 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane?
The InChIKey is LOEXNVVWGDBRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10-12(14-10)9-13-8-7-11-5-3-2-4-6-11/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane?
2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane has a molecular weight of 194.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexa-2,4-dien-1-ylethoxymethyl)-3-methyloxirane is sourced from PubChem (CID 22768278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).