2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane

C22H40O3 — CID 159077694

IUPAC2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane
SMILESCCC1CCCCC1CC1CO1.CCC1CCCCC1OCC1CO1
InChIInChI=1S/C11H20O2.C11H20O/c1-2-9-5-3-4-6-11(9)13-8-10-7-12-10;1-2-9-5-3-4-6-10(9)7-11-8-12-11/h9-11H,2-8H2,1H3;9-11H,2-8H2,1H3
InChIKeyKALNQPURZLCYJS-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.36
Rot. Bonds7

About 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane

2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane (PubChem CID 159077694) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane
PubChem CID159077694
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane
SMILESCCC1CCCCC1CC1CO1.CCC1CCCCC1OCC1CO1
InChIInChI=1S/C11H20O2.C11H20O/c1-2-9-5-3-4-6-11(9)13-8-10-7-12-10;1-2-9-5-3-4-6-10(9)7-11-8-12-11/h9-11H,2-8H2,1H3;9-11H,2-8H2,1H3
InChIKeyKALNQPURZLCYJS-UHFFFAOYSA-N
XLogP5.36
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(1R,2S)-2-[[(2S)-oxiran-2-yl]methoxy]cyclohexyl]oxymethyl]oxirane
CID 129448945
2-[[3-ethyl-4-[[2-ethyl-4-(oxiran-2-ylmethoxy)cyclohexyl]methyl]cyclohexyl]oxymethyl]oxirane
CID 139990267
2-[[2-[[4-(thiiran-2-ylmethoxy)cyclohexyl]methyl]cyclohexyl]oxymethyl]oxirane
CID 175164070
1-(3-bromopropoxy)-2-ethylcyclohexane
CID 43135438
2-[[3,4-bis(oxiran-2-ylmethyl)cyclohexyl]oxymethyl]oxirane;methanamine
CID 174996449
2-[(2-ethylcyclohexyl)oxymethyl]-2-methyloxirane
CID 66335824
1-ethyl-2-hydroperoxycyclohexane
CID 175085860
CID 160611346
CID 160611346
1-[(2-ethylcyclohexyl)oxymethyl]cyclohexan-1-amine
CID 64574195
2-methyl-3-(oxiran-2-ylmethoxy)oxetane
CID 175220948
3-(2-ethylcyclohexyl)oxypropanal
CID 63041156
2-(2-ethylcyclohexyl)oxy-1-(oxolan-3-yl)ethanol
CID 104753532

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane?
The IUPAC name of 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane (CID 159077694) is 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane?
The canonical SMILES for 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane is CCC1CCCCC1CC1CO1.CCC1CCCCC1OCC1CO1.
What is the InChIKey of 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane?
The InChIKey is KALNQPURZLCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C11H20O/c1-2-9-5-3-4-6-11(9)13-8-10-7-12-10;1-2-9-5-3-4-6-10(9)7-11-8-12-11/h9-11H,2-8H2,1H3;9-11H,2-8H2,1H3.
What are the key properties of 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane?
2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane has a molecular weight of 352.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylcyclohexyl)methyl]oxirane;2-[(2-ethylcyclohexyl)oxymethyl]oxirane is sourced from PubChem (CID 159077694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).