(4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane

C13H24O2 — CID 59873103

IUPAC(4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane
SMILESCC[C@H]1C[C@@H](/C=C/C(C)C)OC(C)(C)O1
InChIInChI=1S/C13H24O2/c1-6-11-9-12(8-7-10(2)3)15-13(4,5)14-11/h7-8,10-12H,6,9H2,1-5H3/b8-7+/t11-,12+/m0/s1
InChIKeyYEZQUVQIHNYQMM-ADYIUWEDSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds3

About (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane

(4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane (PubChem CID 59873103) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane
PubChem CID59873103
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane
SMILESCC[C@H]1C[C@@H](/C=C/C(C)C)OC(C)(C)O1
InChIInChI=1S/C13H24O2/c1-6-11-9-12(8-7-10(2)3)15-13(4,5)14-11/h7-8,10-12H,6,9H2,1-5H3/b8-7+/t11-,12+/m0/s1
InChIKeyYEZQUVQIHNYQMM-ADYIUWEDSA-N
XLogP3.52
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 ≤ 53.52
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 (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane?
The IUPAC name of (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane (CID 59873103) is (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane.
What is the SMILES notation for (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane?
The canonical SMILES for (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane is CC[C@H]1C[C@@H](/C=C/C(C)C)OC(C)(C)O1.
What is the InChIKey of (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane?
The InChIKey is YEZQUVQIHNYQMM-ADYIUWEDSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-11-9-12(8-7-10(2)3)15-13(4,5)14-11/h7-8,10-12H,6,9H2,1-5H3/b8-7+/t11-,12+/m0/s1.
What are the key properties of (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane?
(4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-ethyl-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-1,3-dioxane is sourced from PubChem (CID 59873103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).