(3S)-6-methyl-6-propyldioxane-3-carbaldehyde

C9H16O3 — CID 101485692

IUPAC(3S)-6-methyl-6-propyldioxane-3-carbaldehyde
SMILESCCCC1(C)CC[C@@H](C=O)OO1
InChIInChI=1S/C9H16O3/c1-3-5-9(2)6-4-8(7-10)11-12-9/h7-8H,3-6H2,1-2H3/t8-,9?/m0/s1
InChIKeyZEKDHSNIDXOZOD-IENPIDJESA-N
MW172.22 g/mol
LogP1.85
Rot. Bonds3

About (3S)-6-methyl-6-propyldioxane-3-carbaldehyde

(3S)-6-methyl-6-propyldioxane-3-carbaldehyde (PubChem CID 101485692) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S)-6-methyl-6-propyldioxane-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-6-methyl-6-propyldioxane-3-carbaldehyde
PubChem CID101485692
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S)-6-methyl-6-propyldioxane-3-carbaldehyde
SMILESCCCC1(C)CC[C@@H](C=O)OO1
InChIInChI=1S/C9H16O3/c1-3-5-9(2)6-4-8(7-10)11-12-9/h7-8H,3-6H2,1-2H3/t8-,9?/m0/s1
InChIKeyZEKDHSNIDXOZOD-IENPIDJESA-N
XLogP1.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.85
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-methyl-6-propyldioxane-3-carbaldehyde?
The IUPAC name of (3S)-6-methyl-6-propyldioxane-3-carbaldehyde (CID 101485692) is (3S)-6-methyl-6-propyldioxane-3-carbaldehyde.
What is the SMILES notation for (3S)-6-methyl-6-propyldioxane-3-carbaldehyde?
The canonical SMILES for (3S)-6-methyl-6-propyldioxane-3-carbaldehyde is CCCC1(C)CC[C@@H](C=O)OO1.
What is the InChIKey of (3S)-6-methyl-6-propyldioxane-3-carbaldehyde?
The InChIKey is ZEKDHSNIDXOZOD-IENPIDJESA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-9(2)6-4-8(7-10)11-12-9/h7-8H,3-6H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of (3S)-6-methyl-6-propyldioxane-3-carbaldehyde?
(3S)-6-methyl-6-propyldioxane-3-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methyl-6-propyldioxane-3-carbaldehyde is sourced from PubChem (CID 101485692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).