(2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde

C15H26O4 — CID 11391587

IUPAC(2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde
SMILESCCCCCC[C@@H]1C(=O)O[C@@H](C(C)(C)C)O[C@H]1C=O
InChIInChI=1S/C15H26O4/c1-5-6-7-8-9-11-12(10-16)18-14(15(2,3)4)19-13(11)17/h10-12,14H,5-9H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyLOPJFIFUXMZFHV-OBJOEFQTSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds6

About (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde

(2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde (PubChem CID 11391587) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde
PubChem CID11391587
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde
SMILESCCCCCC[C@@H]1C(=O)O[C@@H](C(C)(C)C)O[C@H]1C=O
InChIInChI=1S/C15H26O4/c1-5-6-7-8-9-11-12(10-16)18-14(15(2,3)4)19-13(11)17/h10-12,14H,5-9H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyLOPJFIFUXMZFHV-OBJOEFQTSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde (CID 11391587) is (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde is CCCCCC[C@@H]1C(=O)O[C@@H](C(C)(C)C)O[C@H]1C=O.
What is the InChIKey of (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde?
The InChIKey is LOPJFIFUXMZFHV-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-6-7-8-9-11-12(10-16)18-14(15(2,3)4)19-13(11)17/h10-12,14H,5-9H2,1-4H3/t11-,12-,14-/m0/s1.
What are the key properties of (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde?
(2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde has a molecular weight of 270.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-tert-butyl-5-hexyl-6-oxo-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 11391587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).