2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde

C10H18O3 — CID 10313433

IUPAC2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCC(C)(C)[C@H]1OCC[C@H](CC=O)O1
InChIInChI=1S/C10H18O3/c1-10(2,3)9-12-7-5-8(13-9)4-6-11/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyAWPVGBFOOGPNMZ-IUCAKERBSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds2

About 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde

2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 10313433) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID10313433
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCC(C)(C)[C@H]1OCC[C@H](CC=O)O1
InChIInChI=1S/C10H18O3/c1-10(2,3)9-12-7-5-8(13-9)4-6-11/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyAWPVGBFOOGPNMZ-IUCAKERBSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde (CID 10313433) is 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde is CC(C)(C)[C@H]1OCC[C@H](CC=O)O1.
What is the InChIKey of 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is AWPVGBFOOGPNMZ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,3)9-12-7-5-8(13-9)4-6-11/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde?
2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 186.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-tert-butyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 10313433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).