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

C17H30INO2 — CID 102092384

IUPAC(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCCCCCC[C@H]1C[C@@](C#N)(CCCCI)OC(C)(C)O1
InChIInChI=1S/C17H30INO2/c1-4-5-6-7-10-15-13-17(14-19,11-8-9-12-18)21-16(2,3)20-15/h15H,4-13H2,1-3H3/t15-,17+/m0/s1
InChIKeyILNDYLADSACWBK-DOTOQJQBSA-N
MW407.34 g/mol
LogP5.37
Rot. Bonds9

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

(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile (PubChem CID 102092384) has the molecular formula C17H30INO2 and a molecular weight of 407.34 g/mol. Its IUPAC name is (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
PubChem CID102092384
Molecular FormulaC17H30INO2
Molecular Weight407.34 g/mol
Exact Mass407.13
IUPAC Name(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCCCCCC[C@H]1C[C@@](C#N)(CCCCI)OC(C)(C)O1
InChIInChI=1S/C17H30INO2/c1-4-5-6-7-10-15-13-17(14-19,11-8-9-12-18)21-16(2,3)20-15/h15H,4-13H2,1-3H3/t15-,17+/m0/s1
InChIKeyILNDYLADSACWBK-DOTOQJQBSA-N
XLogP5.37
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.34
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The IUPAC name of (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile (CID 102092384) is (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile is CCCCCC[C@H]1C[C@@](C#N)(CCCCI)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The InChIKey is ILNDYLADSACWBK-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H30INO2/c1-4-5-6-7-10-15-13-17(14-19,11-8-9-12-18)21-16(2,3)20-15/h15H,4-13H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile has a molecular weight of 407.34 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 102092384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).