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

C14H26O2 — CID 134866214

IUPAC(4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane
SMILESC=CC(C)(C)[C@H]1OC(C)(C)O[C@@H](CC)[C@@H]1C
InChIInChI=1S/C14H26O2/c1-8-11-10(3)12(13(4,5)9-2)16-14(6,7)15-11/h9-12H,2,8H2,1,3-7H3/t10-,11-,12-/m0/s1
InChIKeyGTFQRGYCWSDKIB-SRVKXCTJSA-N
MW226.36 g/mol
LogP3.76
Rot. Bonds3

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

(4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane (PubChem CID 134866214) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane
PubChem CID134866214
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane
SMILESC=CC(C)(C)[C@H]1OC(C)(C)O[C@@H](CC)[C@@H]1C
InChIInChI=1S/C14H26O2/c1-8-11-10(3)12(13(4,5)9-2)16-14(6,7)15-11/h9-12H,2,8H2,1,3-7H3/t10-,11-,12-/m0/s1
InChIKeyGTFQRGYCWSDKIB-SRVKXCTJSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.76
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,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane?
The IUPAC name of (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane (CID 134866214) is (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane.
What is the SMILES notation for (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane?
The canonical SMILES for (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane is C=CC(C)(C)[C@H]1OC(C)(C)O[C@@H](CC)[C@@H]1C.
What is the InChIKey of (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane?
The InChIKey is GTFQRGYCWSDKIB-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H26O2/c1-8-11-10(3)12(13(4,5)9-2)16-14(6,7)15-11/h9-12H,2,8H2,1,3-7H3/t10-,11-,12-/m0/s1.
What are the key properties of (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane?
(4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane has a molecular weight of 226.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylbut-3-en-2-yl)-1,3-dioxane is sourced from PubChem (CID 134866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).