(4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane

C13H24O2 — CID 134866009

IUPAC(4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane
SMILESC=CC(C)[C@H]1OC(C)(C)O[C@@H](CC)[C@@H]1C
InChIInChI=1S/C13H24O2/c1-7-9(3)12-10(4)11(8-2)14-13(5,6)15-12/h7,9-12H,1,8H2,2-6H3/t9?,10-,11-,12+/m0/s1
InChIKeyFOPLUSIGBMFWSZ-HSTDOPHLSA-N
MW212.33 g/mol
LogP3.37
Rot. Bonds3

About (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane

(4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane (PubChem CID 134866009) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane
PubChem CID134866009
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane
SMILESC=CC(C)[C@H]1OC(C)(C)O[C@@H](CC)[C@@H]1C
InChIInChI=1S/C13H24O2/c1-7-9(3)12-10(4)11(8-2)14-13(5,6)15-12/h7,9-12H,1,8H2,2-6H3/t9?,10-,11-,12+/m0/s1
InChIKeyFOPLUSIGBMFWSZ-HSTDOPHLSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.37
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 (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane?
The IUPAC name of (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane (CID 134866009) is (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane.
What is the SMILES notation for (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane?
The canonical SMILES for (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane is C=CC(C)[C@H]1OC(C)(C)O[C@@H](CC)[C@@H]1C.
What is the InChIKey of (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane?
The InChIKey is FOPLUSIGBMFWSZ-HSTDOPHLSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-9(3)12-10(4)11(8-2)14-13(5,6)15-12/h7,9-12H,1,8H2,2-6H3/t9?,10-,11-,12+/m0/s1.
What are the key properties of (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane?
(4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane has a molecular weight of 212.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-but-3-en-2-yl-6-ethyl-2,2,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 134866009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).