(4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane

C13H23IO2 — CID 11427711

IUPAC(4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1C[C@H](CCI)OC(C)(C)O1
InChIInChI=1S/C13H23IO2/c1-4-5-6-7-11-10-12(8-9-14)16-13(2,3)15-11/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m0/s1
InChIKeyWIFKIYDIYRBUBI-RYUDHWBXSA-N
MW338.23 g/mol
LogP4.08
Rot. Bonds6

About (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane

(4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane (PubChem CID 11427711) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
PubChem CID11427711
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name(4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1C[C@H](CCI)OC(C)(C)O1
InChIInChI=1S/C13H23IO2/c1-4-5-6-7-11-10-12(8-9-14)16-13(2,3)15-11/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m0/s1
InChIKeyWIFKIYDIYRBUBI-RYUDHWBXSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
The IUPAC name of (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane (CID 11427711) is (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
The canonical SMILES for (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane is C=CCCC[C@H]1C[C@H](CCI)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
The InChIKey is WIFKIYDIYRBUBI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23IO2/c1-4-5-6-7-11-10-12(8-9-14)16-13(2,3)15-11/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m0/s1.
What are the key properties of (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
(4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane has a molecular weight of 338.23 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-(2-iodoethyl)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 11427711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).