(2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane

C14H26O2 — CID 91747102

IUPAC(2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane
SMILESCC/C=C/C[C@@H]1CCO[C@H](CCCCC)O1
InChIInChI=1S/C14H26O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h5,7,13-14H,3-4,6,8-12H2,1-2H3/b7-5+/t13-,14+/m1/s1
InChIKeyAPHDLHYMVGZKIB-UMGRQFOVSA-N
MW226.36 g/mol
LogP4.05
Rot. Bonds7

About (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane

(2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane (PubChem CID 91747102) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane
PubChem CID91747102
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane
SMILESCC/C=C/C[C@@H]1CCO[C@H](CCCCC)O1
InChIInChI=1S/C14H26O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h5,7,13-14H,3-4,6,8-12H2,1-2H3/b7-5+/t13-,14+/m1/s1
InChIKeyAPHDLHYMVGZKIB-UMGRQFOVSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane?
The IUPAC name of (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane (CID 91747102) is (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane.
What is the SMILES notation for (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane?
The canonical SMILES for (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane is CC/C=C/C[C@@H]1CCO[C@H](CCCCC)O1.
What is the InChIKey of (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane?
The InChIKey is APHDLHYMVGZKIB-UMGRQFOVSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h5,7,13-14H,3-4,6,8-12H2,1-2H3/b7-5+/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane?
(2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane has a molecular weight of 226.36 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(E)-pent-2-enyl]-2-pentyl-1,3-dioxane is sourced from PubChem (CID 91747102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).