(2S,4S)-2-propan-2-yloxane-4-carbaldehyde

C9H16O2 — CID 23268783

IUPAC(2S,4S)-2-propan-2-yloxane-4-carbaldehyde
SMILESCC(C)[C@@H]1C[C@@H](C=O)CCO1
InChIInChI=1S/C9H16O2/c1-7(2)9-5-8(6-10)3-4-11-9/h6-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyKFXJMCXUMDOSFK-IUCAKERBSA-N
MW156.22 g/mol
LogP1.64
Rot. Bonds2

About (2S,4S)-2-propan-2-yloxane-4-carbaldehyde

(2S,4S)-2-propan-2-yloxane-4-carbaldehyde (PubChem CID 23268783) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2S,4S)-2-propan-2-yloxane-4-carbaldehyde.

Molecular Properties

Compound Name(2S,4S)-2-propan-2-yloxane-4-carbaldehyde
PubChem CID23268783
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2S,4S)-2-propan-2-yloxane-4-carbaldehyde
SMILESCC(C)[C@@H]1C[C@@H](C=O)CCO1
InChIInChI=1S/C9H16O2/c1-7(2)9-5-8(6-10)3-4-11-9/h6-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyKFXJMCXUMDOSFK-IUCAKERBSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4S)-2-propan-2-yloxane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-propan-2-yloxane-4-carbaldehyde?
The IUPAC name of (2S,4S)-2-propan-2-yloxane-4-carbaldehyde (CID 23268783) is (2S,4S)-2-propan-2-yloxane-4-carbaldehyde.
What is the SMILES notation for (2S,4S)-2-propan-2-yloxane-4-carbaldehyde?
The canonical SMILES for (2S,4S)-2-propan-2-yloxane-4-carbaldehyde is CC(C)[C@@H]1C[C@@H](C=O)CCO1.
What is the InChIKey of (2S,4S)-2-propan-2-yloxane-4-carbaldehyde?
The InChIKey is KFXJMCXUMDOSFK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9-5-8(6-10)3-4-11-9/h6-9H,3-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-2-propan-2-yloxane-4-carbaldehyde?
(2S,4S)-2-propan-2-yloxane-4-carbaldehyde has a molecular weight of 156.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-propan-2-yloxane-4-carbaldehyde is sourced from PubChem (CID 23268783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).