(2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane

C14H28O2 — CID 10609425

IUPAC(2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane
SMILESCCCCCC[C@@H]1O[C@H](C)O[C@@H](C)C1(C)C
InChIInChI=1S/C14H28O2/c1-6-7-8-9-10-13-14(4,5)11(2)15-12(3)16-13/h11-13H,6-10H2,1-5H3/t11-,12+,13-/m0/s1
InChIKeyLWCICMUWSUMGBO-XQQFMLRXSA-N
MW228.38 g/mol
LogP4.13
Rot. Bonds5

About (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane

(2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane (PubChem CID 10609425) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane
PubChem CID10609425
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane
SMILESCCCCCC[C@@H]1O[C@H](C)O[C@@H](C)C1(C)C
InChIInChI=1S/C14H28O2/c1-6-7-8-9-10-13-14(4,5)11(2)15-12(3)16-13/h11-13H,6-10H2,1-5H3/t11-,12+,13-/m0/s1
InChIKeyLWCICMUWSUMGBO-XQQFMLRXSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-2-methyl-5-octyl-1,3-dioxolane
CID 565977
3-heptyl-2-methyloxiran-2-amine
CID 74220849
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
3-hexadecyloxirane-2,2-diol
CID 18949694
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(3S)-2-heptyl-3-methyloxirane
CID 22212077
(3S)-2-hexyl-3-methyloxirane
CID 22212703
(2S,3R)-2-methyl-3-nonyloxirane
CID 71399054
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane?
The IUPAC name of (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane (CID 10609425) is (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane.
What is the SMILES notation for (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane?
The canonical SMILES for (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane is CCCCCC[C@@H]1O[C@H](C)O[C@@H](C)C1(C)C.
What is the InChIKey of (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane?
The InChIKey is LWCICMUWSUMGBO-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-7-8-9-10-13-14(4,5)11(2)15-12(3)16-13/h11-13H,6-10H2,1-5H3/t11-,12+,13-/m0/s1.
What are the key properties of (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane?
(2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane has a molecular weight of 228.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane is sourced from PubChem (CID 10609425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).