3-(diethoxymethyl)cyclohexene-1-carbaldehyde

C12H20O3 — CID 13099244

IUPAC3-(diethoxymethyl)cyclohexene-1-carbaldehyde
SMILESCCOC(OCC)C1C=C(C=O)CCC1
InChIInChI=1S/C12H20O3/c1-3-14-12(15-4-2)11-7-5-6-10(8-11)9-13/h8-9,11-12H,3-7H2,1-2H3
InChIKeyFTFCENDBEBDBMK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds6

About 3-(diethoxymethyl)cyclohexene-1-carbaldehyde

3-(diethoxymethyl)cyclohexene-1-carbaldehyde (PubChem CID 13099244) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(diethoxymethyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name3-(diethoxymethyl)cyclohexene-1-carbaldehyde
PubChem CID13099244
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-(diethoxymethyl)cyclohexene-1-carbaldehyde
SMILESCCOC(OCC)C1C=C(C=O)CCC1
InChIInChI=1S/C12H20O3/c1-3-14-12(15-4-2)11-7-5-6-10(8-11)9-13/h8-9,11-12H,3-7H2,1-2H3
InChIKeyFTFCENDBEBDBMK-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The IUPAC name of 3-(diethoxymethyl)cyclohexene-1-carbaldehyde (CID 13099244) is 3-(diethoxymethyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 3-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 3-(diethoxymethyl)cyclohexene-1-carbaldehyde is CCOC(OCC)C1C=C(C=O)CCC1.
What is the InChIKey of 3-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The InChIKey is FTFCENDBEBDBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-14-12(15-4-2)11-7-5-6-10(8-11)9-13/h8-9,11-12H,3-7H2,1-2H3.
What are the key properties of 3-(diethoxymethyl)cyclohexene-1-carbaldehyde?
3-(diethoxymethyl)cyclohexene-1-carbaldehyde has a molecular weight of 212.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 13099244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).