5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane

C12H22O2 — CID 5354339

IUPAC5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane
SMILESC/C=C/C1OCC(CC)C(CCC)O1
InChIInChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyZBUDOBDQRRGWFF-VMPITWQZSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds4

About 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane

5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane (PubChem CID 5354339) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane
PubChem CID5354339
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane
SMILESC/C=C/C1OCC(CC)C(CCC)O1
InChIInChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyZBUDOBDQRRGWFF-VMPITWQZSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
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-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane?
The IUPAC name of 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane (CID 5354339) is 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane.
What is the SMILES notation for 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane?
The canonical SMILES for 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane is C/C=C/C1OCC(CC)C(CCC)O1.
What is the InChIKey of 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane?
The InChIKey is ZBUDOBDQRRGWFF-VMPITWQZSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+.
What are the key properties of 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane?
5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane is sourced from PubChem (CID 5354339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).