6-hept-1-en-2-yl-1,2,4-trioxane

C10H18O3 — CID 87737190

IUPAC6-hept-1-en-2-yl-1,2,4-trioxane
SMILESC=C(CCCCC)C1COCOO1
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(2)10-7-11-8-12-13-10/h10H,2-8H2,1H3
InChIKeyOJNYMYNAGJZEFT-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.43
Rot. Bonds5

About 6-hept-1-en-2-yl-1,2,4-trioxane

6-hept-1-en-2-yl-1,2,4-trioxane (PubChem CID 87737190) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 6-hept-1-en-2-yl-1,2,4-trioxane.

Molecular Properties

Compound Name6-hept-1-en-2-yl-1,2,4-trioxane
PubChem CID87737190
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name6-hept-1-en-2-yl-1,2,4-trioxane
SMILESC=C(CCCCC)C1COCOO1
InChIInChI=1S/C10H18O3/c1-3-4-5-6-9(2)10-7-11-8-12-13-10/h10H,2-8H2,1H3
InChIKeyOJNYMYNAGJZEFT-UHFFFAOYSA-N
XLogP2.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-hept-1-en-2-yl-1,2,4-trioxane?
The IUPAC name of 6-hept-1-en-2-yl-1,2,4-trioxane (CID 87737190) is 6-hept-1-en-2-yl-1,2,4-trioxane.
What is the SMILES notation for 6-hept-1-en-2-yl-1,2,4-trioxane?
The canonical SMILES for 6-hept-1-en-2-yl-1,2,4-trioxane is C=C(CCCCC)C1COCOO1.
What is the InChIKey of 6-hept-1-en-2-yl-1,2,4-trioxane?
The InChIKey is OJNYMYNAGJZEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-5-6-9(2)10-7-11-8-12-13-10/h10H,2-8H2,1H3.
What are the key properties of 6-hept-1-en-2-yl-1,2,4-trioxane?
6-hept-1-en-2-yl-1,2,4-trioxane has a molecular weight of 186.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-1-en-2-yl-1,2,4-trioxane is sourced from PubChem (CID 87737190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).