(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile

C17H31NO2 — CID 102070124

IUPAC(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCCCCCC[C@@H]1C[C@](C#N)(CCCC)OC(C)(C)O1
InChIInChI=1S/C17H31NO2/c1-5-7-9-10-11-15-13-17(14-18,12-8-6-2)20-16(3,4)19-15/h15H,5-13H2,1-4H3/t15-,17+/m1/s1
InChIKeyDGTUSQGOSXCTSC-WBVHZDCISA-N
MW281.44 g/mol
LogP4.95
Rot. Bonds8

About (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile

(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile (PubChem CID 102070124) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile
PubChem CID102070124
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCCCCCC[C@@H]1C[C@](C#N)(CCCC)OC(C)(C)O1
InChIInChI=1S/C17H31NO2/c1-5-7-9-10-11-15-13-17(14-18,12-8-6-2)20-16(3,4)19-15/h15H,5-13H2,1-4H3/t15-,17+/m1/s1
InChIKeyDGTUSQGOSXCTSC-WBVHZDCISA-N
XLogP4.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 102092384
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
CID 11255336
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 54608539
3-octyloxirane-2,2-dicarbonitrile
CID 11241199
[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine
CID 58646740
(4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile
CID 10829324
CID 136879959
CID 136879959
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
3-butyl-3-methyloxirane-2-carbonitrile
CID 130786664

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The IUPAC name of (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile (CID 102070124) is (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile is CCCCCC[C@@H]1C[C@](C#N)(CCCC)OC(C)(C)O1.
What is the InChIKey of (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The InChIKey is DGTUSQGOSXCTSC-WBVHZDCISA-N. The full InChI is InChI=1S/C17H31NO2/c1-5-7-9-10-11-15-13-17(14-18,12-8-6-2)20-16(3,4)19-15/h15H,5-13H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
(4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile has a molecular weight of 281.44 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-butyl-6-hexyl-2,2-dimethyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 102070124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).