2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine

C11H20O2 — CID 21284692

IUPAC2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine
SMILESCCC1OC(C)(C)C=CC(C)(C)O1
InChIInChI=1S/C11H20O2/c1-6-9-12-10(2,3)7-8-11(4,5)13-9/h7-9H,6H2,1-5H3
InChIKeyPYPBVAFNXBMYGL-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.88
Rot. Bonds1

About 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine

2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine (PubChem CID 21284692) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine.

Molecular Properties

Compound Name2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine
PubChem CID21284692
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine
SMILESCCC1OC(C)(C)C=CC(C)(C)O1
InChIInChI=1S/C11H20O2/c1-6-9-12-10(2,3)7-8-11(4,5)13-9/h7-9H,6H2,1-5H3
InChIKeyPYPBVAFNXBMYGL-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine?
The IUPAC name of 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine (CID 21284692) is 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine.
What is the SMILES notation for 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine?
The canonical SMILES for 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine is CCC1OC(C)(C)C=CC(C)(C)O1.
What is the InChIKey of 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine?
The InChIKey is PYPBVAFNXBMYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-9-12-10(2,3)7-8-11(4,5)13-9/h7-9H,6H2,1-5H3.
What are the key properties of 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine?
2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine has a molecular weight of 184.28 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,7,7-tetramethyl-1,3-dioxepine is sourced from PubChem (CID 21284692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).