(3S)-6-ethyl-6-methyldioxane-3-carbaldehyde

C8H14O3 — CID 101485691

IUPAC(3S)-6-ethyl-6-methyldioxane-3-carbaldehyde
SMILESCCC1(C)CC[C@@H](C=O)OO1
InChIInChI=1S/C8H14O3/c1-3-8(2)5-4-7(6-9)10-11-8/h6-7H,3-5H2,1-2H3/t7-,8?/m0/s1
InChIKeyDAUFZHSJONUTDZ-JAMMHHFISA-N
MW158.20 g/mol
LogP1.46
Rot. Bonds2

About (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde

(3S)-6-ethyl-6-methyldioxane-3-carbaldehyde (PubChem CID 101485691) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-6-ethyl-6-methyldioxane-3-carbaldehyde
PubChem CID101485691
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(3S)-6-ethyl-6-methyldioxane-3-carbaldehyde
SMILESCCC1(C)CC[C@@H](C=O)OO1
InChIInChI=1S/C8H14O3/c1-3-8(2)5-4-7(6-9)10-11-8/h6-7H,3-5H2,1-2H3/t7-,8?/m0/s1
InChIKeyDAUFZHSJONUTDZ-JAMMHHFISA-N
XLogP1.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.46
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)-6-ethyl-6-methyldioxane-3-carbaldehyde?
The IUPAC name of (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde (CID 101485691) is (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde.
What is the SMILES notation for (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde?
The canonical SMILES for (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde is CCC1(C)CC[C@@H](C=O)OO1.
What is the InChIKey of (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde?
The InChIKey is DAUFZHSJONUTDZ-JAMMHHFISA-N. The full InChI is InChI=1S/C8H14O3/c1-3-8(2)5-4-7(6-9)10-11-8/h6-7H,3-5H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde?
(3S)-6-ethyl-6-methyldioxane-3-carbaldehyde has a molecular weight of 158.20 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-ethyl-6-methyldioxane-3-carbaldehyde is sourced from PubChem (CID 101485691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).