6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one

C12H18O3 — CID 14568582

IUPAC6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCOCCOCC1(C)C=CC=C(C)C1=O
InChIInChI=1S/C12H18O3/c1-10-5-4-6-12(2,11(10)13)9-15-8-7-14-3/h4-6H,7-9H2,1-3H3
InChIKeyCELAMDUSRLFFIZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.74
Rot. Bonds5

About 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one

6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 14568582) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID14568582
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCOCCOCC1(C)C=CC=C(C)C1=O
InChIInChI=1S/C12H18O3/c1-10-5-4-6-12(2,11(10)13)9-15-8-7-14-3/h4-6H,7-9H2,1-3H3
InChIKeyCELAMDUSRLFFIZ-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one (CID 14568582) is 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one is COCCOCC1(C)C=CC=C(C)C1=O.
What is the InChIKey of 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is CELAMDUSRLFFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10-5-4-6-12(2,11(10)13)9-15-8-7-14-3/h4-6H,7-9H2,1-3H3.
What are the key properties of 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one?
6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethoxymethyl)-2,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 14568582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).