2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine

C13H22O2 — CID 69154350

IUPAC2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine
SMILESCC(C)=CCC(C)(C)C1OCC=CCO1
InChIInChI=1S/C13H22O2/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h5-7,12H,8-10H2,1-4H3
InChIKeyJXVMHAJPZUNOHO-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.30
Rot. Bonds3

About 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine

2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine (PubChem CID 69154350) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine
PubChem CID69154350
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine
SMILESCC(C)=CCC(C)(C)C1OCC=CCO1
InChIInChI=1S/C13H22O2/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h5-7,12H,8-10H2,1-4H3
InChIKeyJXVMHAJPZUNOHO-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.30
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-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine (CID 69154350) is 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine is CC(C)=CCC(C)(C)C1OCC=CCO1.
What is the InChIKey of 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine?
The InChIKey is JXVMHAJPZUNOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h5-7,12H,8-10H2,1-4H3.
What are the key properties of 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine?
2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine has a molecular weight of 210.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 69154350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).