2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine

C12H20O2 — CID 66623468

IUPAC2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine
SMILESCC(C)=CCCC1(C)OCC=CCO1
InChIInChI=1S/C12H20O2/c1-11(2)7-6-8-12(3)13-9-4-5-10-14-12/h4-5,7H,6,8-10H2,1-3H3
InChIKeyZUXNMRKZWALCKT-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.05
Rot. Bonds3

About 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine

2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine (PubChem CID 66623468) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine
PubChem CID66623468
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine
SMILESCC(C)=CCCC1(C)OCC=CCO1
InChIInChI=1S/C12H20O2/c1-11(2)7-6-8-12(3)13-9-4-5-10-14-12/h4-5,7H,6,8-10H2,1-3H3
InChIKeyZUXNMRKZWALCKT-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 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine (CID 66623468) is 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine is CC(C)=CCCC1(C)OCC=CCO1.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine?
The InChIKey is ZUXNMRKZWALCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)7-6-8-12(3)13-9-4-5-10-14-12/h4-5,7H,6,8-10H2,1-3H3.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine?
2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-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 2-methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 66623468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).