6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde

C11H16O3 — CID 87731936

IUPAC6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOCCOC1C=CC=CC1(C)C=O
InChIInChI=1S/C11H16O3/c1-11(9-12)6-4-3-5-10(11)14-8-7-13-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyYRVRCSXZIJVKIC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.35
Rot. Bonds5

About 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde

6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87731936) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87731936
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOCCOC1C=CC=CC1(C)C=O
InChIInChI=1S/C11H16O3/c1-11(9-12)6-4-3-5-10(11)14-8-7-13-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyYRVRCSXZIJVKIC-UHFFFAOYSA-N
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 87731936) is 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde is COCCOC1C=CC=CC1(C)C=O.
What is the InChIKey of 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is YRVRCSXZIJVKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(9-12)6-4-3-5-10(11)14-8-7-13-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde?
6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethoxy)-1-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87731936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).