4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde

C11H18O2 — CID 12740272

IUPAC4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde
SMILESCCOC1CCC(C=O)=CC1(C)C
InChIInChI=1S/C11H18O2/c1-4-13-10-6-5-9(8-12)7-11(10,2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyMGDCSZYDXFDMHO-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds3

About 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde

4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde (PubChem CID 12740272) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde
PubChem CID12740272
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde
SMILESCCOC1CCC(C=O)=CC1(C)C
InChIInChI=1S/C11H18O2/c1-4-13-10-6-5-9(8-12)7-11(10,2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyMGDCSZYDXFDMHO-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde (CID 12740272) is 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde is CCOC1CCC(C=O)=CC1(C)C.
What is the InChIKey of 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is MGDCSZYDXFDMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-13-10-6-5-9(8-12)7-11(10,2)3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 12740272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).