(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde

C14H26O3 — CID 46189218

IUPAC(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde
SMILESCCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H](C=O)OO1
InChIInChI=1S/C14H26O3/c1-5-11(6-2)8-14(4)9-12(7-3)13(10-15)16-17-14/h10-13H,5-9H2,1-4H3/t12-,13-,14+/m1/s1
InChIKeyZYKSOYREJDESMW-MCIONIFRSA-N
MW242.36 g/mol
LogP3.52
Rot. Bonds6

About (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde

(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde (PubChem CID 46189218) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde
PubChem CID46189218
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde
SMILESCCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H](C=O)OO1
InChIInChI=1S/C14H26O3/c1-5-11(6-2)8-14(4)9-12(7-3)13(10-15)16-17-14/h10-13H,5-9H2,1-4H3/t12-,13-,14+/m1/s1
InChIKeyZYKSOYREJDESMW-MCIONIFRSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde?
The IUPAC name of (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde (CID 46189218) is (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde.
What is the SMILES notation for (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde?
The canonical SMILES for (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde is CCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H](C=O)OO1.
What is the InChIKey of (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde?
The InChIKey is ZYKSOYREJDESMW-MCIONIFRSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-11(6-2)8-14(4)9-12(7-3)13(10-15)16-17-14/h10-13H,5-9H2,1-4H3/t12-,13-,14+/m1/s1.
What are the key properties of (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde?
(3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde has a molecular weight of 242.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxane-3-carbaldehyde is sourced from PubChem (CID 46189218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).