4,7-dimethyl-4,7-dihydro-1,3-dioxepine

C7H12O2 — CID 21284693

IUPAC4,7-dimethyl-4,7-dihydro-1,3-dioxepine
SMILESCC1C=CC(C)OCO1
InChIInChI=1S/C7H12O2/c1-6-3-4-7(2)9-5-8-6/h3-4,6-7H,5H2,1-2H3
InChIKeySYRGRHBWDXVJKN-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.32
Rot. Bonds

About 4,7-dimethyl-4,7-dihydro-1,3-dioxepine

4,7-dimethyl-4,7-dihydro-1,3-dioxepine (PubChem CID 21284693) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4,7-dimethyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name4,7-dimethyl-4,7-dihydro-1,3-dioxepine
PubChem CID21284693
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4,7-dimethyl-4,7-dihydro-1,3-dioxepine
SMILESCC1C=CC(C)OCO1
InChIInChI=1S/C7H12O2/c1-6-3-4-7(2)9-5-8-6/h3-4,6-7H,5H2,1-2H3
InChIKeySYRGRHBWDXVJKN-UHFFFAOYSA-N
XLogP1.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.32
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 4,7-dimethyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 4,7-dimethyl-4,7-dihydro-1,3-dioxepine (CID 21284693) is 4,7-dimethyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 4,7-dimethyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 4,7-dimethyl-4,7-dihydro-1,3-dioxepine is CC1C=CC(C)OCO1.
What is the InChIKey of 4,7-dimethyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is SYRGRHBWDXVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6-3-4-7(2)9-5-8-6/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4,7-dimethyl-4,7-dihydro-1,3-dioxepine?
4,7-dimethyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 128.17 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 21284693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).