(4S)-2-tert-butyl-4-hexyl-1,3-dioxane

C14H28O2 — CID 16686367

IUPAC(4S)-2-tert-butyl-4-hexyl-1,3-dioxane
SMILESCCCCCC[C@H]1CCOC(C(C)(C)C)O1
InChIInChI=1S/C14H28O2/c1-5-6-7-8-9-12-10-11-15-13(16-12)14(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13?/m0/s1
InChIKeyMABZQTSPFNIZLD-UEWDXFNNSA-N
MW228.38 g/mol
LogP4.13
Rot. Bonds5

About (4S)-2-tert-butyl-4-hexyl-1,3-dioxane

(4S)-2-tert-butyl-4-hexyl-1,3-dioxane (PubChem CID 16686367) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (4S)-2-tert-butyl-4-hexyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-2-tert-butyl-4-hexyl-1,3-dioxane
PubChem CID16686367
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(4S)-2-tert-butyl-4-hexyl-1,3-dioxane
SMILESCCCCCC[C@H]1CCOC(C(C)(C)C)O1
InChIInChI=1S/C14H28O2/c1-5-6-7-8-9-12-10-11-15-13(16-12)14(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13?/m0/s1
InChIKeyMABZQTSPFNIZLD-UEWDXFNNSA-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

2-octadecyloxetane
CID 168986267
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane
CID 159943059
ethanol;2-pentadecyloxetane
CID 68938646
(4S)-2-tert-butyl-4-hexyl-6-prop-2-enyl-1,3-dioxane
CID 134854836
4-hexadecyl-1,3-dioxane
CID 154382426
2-tetradecyloxolane
CID 10683364
2-methyl-5-octadecyloxolane
CID 167511066
(2R)-2-octadecyloxirane
CID 98043533
2-tetratetracontyloxirane
CID 102093754
2-tetradecyloxirane
CID 23741
2-hexadecyloxirane;2-hexyloxirane
CID 161227178

Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-4-hexyl-1,3-dioxane?
The IUPAC name of (4S)-2-tert-butyl-4-hexyl-1,3-dioxane (CID 16686367) is (4S)-2-tert-butyl-4-hexyl-1,3-dioxane.
What is the SMILES notation for (4S)-2-tert-butyl-4-hexyl-1,3-dioxane?
The canonical SMILES for (4S)-2-tert-butyl-4-hexyl-1,3-dioxane is CCCCCC[C@H]1CCOC(C(C)(C)C)O1.
What is the InChIKey of (4S)-2-tert-butyl-4-hexyl-1,3-dioxane?
The InChIKey is MABZQTSPFNIZLD-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-6-7-8-9-12-10-11-15-13(16-12)14(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13?/m0/s1.
What are the key properties of (4S)-2-tert-butyl-4-hexyl-1,3-dioxane?
(4S)-2-tert-butyl-4-hexyl-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 (4S)-2-tert-butyl-4-hexyl-1,3-dioxane is sourced from PubChem (CID 16686367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).