2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine

C13H16O4 — CID 70307001

IUPAC2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine
SMILESCOCCOC1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C13H16O4/c1-14-6-8-16-12-5-3-2-4-11(12)13-10-15-7-9-17-13/h3,5,7,9-10H,2,4,6,8H2,1H3
InChIKeyCUULVVNKFXMREK-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.61
Rot. Bonds5

About 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine

2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine (PubChem CID 70307001) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine
PubChem CID70307001
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine
SMILESCOCCOC1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C13H16O4/c1-14-6-8-16-12-5-3-2-4-11(12)13-10-15-7-9-17-13/h3,5,7,9-10H,2,4,6,8H2,1H3
InChIKeyCUULVVNKFXMREK-UHFFFAOYSA-N
XLogP2.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
The IUPAC name of 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine (CID 70307001) is 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
The canonical SMILES for 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine is COCCOC1=C(C2=COC=CO2)CCC=C1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
The InChIKey is CUULVVNKFXMREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-14-6-8-16-12-5-3-2-4-11(12)13-10-15-7-9-17-13/h3,5,7,9-10H,2,4,6,8H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine has a molecular weight of 236.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]-1,4-dioxine is sourced from PubChem (CID 70307001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).