3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde

C12H18N2O3 — CID 116780415

IUPAC3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESCCOC1(c2noc(C=O)n2)CCC(C)CC1
InChIInChI=1S/C12H18N2O3/c1-3-16-12(6-4-9(2)5-7-12)11-13-10(8-15)17-14-11/h8-9H,3-7H2,1-2H3
InChIKeyTXIANQMTZFBLBX-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.32
Rot. Bonds4

About 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde

3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 116780415) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID116780415
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESCCOC1(c2noc(C=O)n2)CCC(C)CC1
InChIInChI=1S/C12H18N2O3/c1-3-16-12(6-4-9(2)5-7-12)11-13-10(8-15)17-14-11/h8-9H,3-7H2,1-2H3
InChIKeyTXIANQMTZFBLBX-UHFFFAOYSA-N
XLogP2.32
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 116780451
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 116742661
2-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 116780801
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 116742591
3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 116780409
4-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 116781736
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 116742654
1-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 116742600
3-(1-ethoxy-4-methylcyclohexyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 116742659
3-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116781360
3-(1-ethoxy-4-methylcyclohexyl)-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 116778323
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742645

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde (CID 116780415) is 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde is CCOC1(c2noc(C=O)n2)CCC(C)CC1.
What is the InChIKey of 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is TXIANQMTZFBLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-16-12(6-4-9(2)5-7-12)11-13-10(8-15)17-14-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde?
3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 238.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 116780415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).