5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane

C13H24O2 — CID 5354341

IUPAC5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C\C1OCC(CC)(CCCC)CO1
InChIInChI=1S/C13H24O2/c1-4-7-9-13(6-3)10-14-12(8-5-2)15-11-13/h5,8,12H,4,6-7,9-11H2,1-3H3/b8-5-
InChIKeyNPQKGTLWTFVBCE-YVMONPNESA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds5

About 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane

5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane (PubChem CID 5354341) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane
PubChem CID5354341
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C\C1OCC(CC)(CCCC)CO1
InChIInChI=1S/C13H24O2/c1-4-7-9-13(6-3)10-14-12(8-5-2)15-11-13/h5,8,12H,4,6-7,9-11H2,1-3H3/b8-5-
InChIKeyNPQKGTLWTFVBCE-YVMONPNESA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.52
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-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane (CID 5354341) is 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane is C/C=C\C1OCC(CC)(CCCC)CO1.
What is the InChIKey of 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
The InChIKey is NPQKGTLWTFVBCE-YVMONPNESA-N. The full InChI is InChI=1S/C13H24O2/c1-4-7-9-13(6-3)10-14-12(8-5-2)15-11-13/h5,8,12H,4,6-7,9-11H2,1-3H3/b8-5-.
What are the key properties of 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-ethyl-2-[(Z)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 5354341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).