5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine

C12H20O2 — CID 84820365

IUPAC5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine
SMILESCC(C)=CCCC1(C)C=COCCO1
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-14-12/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyXVEYQIUELHMIIR-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.05
Rot. Bonds3

About 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine

5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine (PubChem CID 84820365) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine.

Molecular Properties

Compound Name5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine
PubChem CID84820365
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine
SMILESCC(C)=CCCC1(C)C=COCCO1
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-14-12/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyXVEYQIUELHMIIR-UHFFFAOYSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.05
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 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
The IUPAC name of 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine (CID 84820365) is 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine.
What is the SMILES notation for 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
The canonical SMILES for 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine is CC(C)=CCCC1(C)C=COCCO1.
What is the InChIKey of 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
The InChIKey is XVEYQIUELHMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-14-12/h5,7-8H,4,6,9-10H2,1-3H3.
What are the key properties of 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine has a molecular weight of 196.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine is sourced from PubChem (CID 84820365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).