5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

C11H18O2 — CID 174388217

IUPAC5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCCOC1CC(C=O)C=CC1(C)C
InChIInChI=1S/C11H18O2/c1-4-13-10-7-9(8-12)5-6-11(10,2)3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyHDUKQHIBYJGREE-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.19
Rot. Bonds3

About 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174388217) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174388217
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCCOC1CC(C=O)C=CC1(C)C
InChIInChI=1S/C11H18O2/c1-4-13-10-7-9(8-12)5-6-11(10,2)3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyHDUKQHIBYJGREE-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (CID 174388217) is 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is CCOC1CC(C=O)C=CC1(C)C.
What is the InChIKey of 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is HDUKQHIBYJGREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-13-10-7-9(8-12)5-6-11(10,2)3/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174388217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).