4-methyl-3-prop-2-enyl-1,2,5-trioxepane

C8H14O3 — CID 23065060

IUPAC4-methyl-3-prop-2-enyl-1,2,5-trioxepane
SMILESC=CCC1OOCCOC1C
InChIInChI=1S/C8H14O3/c1-3-4-8-7(2)9-5-6-10-11-8/h3,7-8H,1,4-6H2,2H3
InChIKeyRPUXQLSYCGHRCT-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.30
Rot. Bonds2

About 4-methyl-3-prop-2-enyl-1,2,5-trioxepane

4-methyl-3-prop-2-enyl-1,2,5-trioxepane (PubChem CID 23065060) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-methyl-3-prop-2-enyl-1,2,5-trioxepane.

Molecular Properties

Compound Name4-methyl-3-prop-2-enyl-1,2,5-trioxepane
PubChem CID23065060
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-methyl-3-prop-2-enyl-1,2,5-trioxepane
SMILESC=CCC1OOCCOC1C
InChIInChI=1S/C8H14O3/c1-3-4-8-7(2)9-5-6-10-11-8/h3,7-8H,1,4-6H2,2H3
InChIKeyRPUXQLSYCGHRCT-UHFFFAOYSA-N
XLogP1.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-2-enyl-1,2,5-trioxepane?
The IUPAC name of 4-methyl-3-prop-2-enyl-1,2,5-trioxepane (CID 23065060) is 4-methyl-3-prop-2-enyl-1,2,5-trioxepane.
What is the SMILES notation for 4-methyl-3-prop-2-enyl-1,2,5-trioxepane?
The canonical SMILES for 4-methyl-3-prop-2-enyl-1,2,5-trioxepane is C=CCC1OOCCOC1C.
What is the InChIKey of 4-methyl-3-prop-2-enyl-1,2,5-trioxepane?
The InChIKey is RPUXQLSYCGHRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-8-7(2)9-5-6-10-11-8/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 4-methyl-3-prop-2-enyl-1,2,5-trioxepane?
4-methyl-3-prop-2-enyl-1,2,5-trioxepane has a molecular weight of 158.20 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-enyl-1,2,5-trioxepane is sourced from PubChem (CID 23065060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).