3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal

C8H14O — CID 162471567

IUPAC3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CCC=O)C1([2H])[2H]
InChIInChI=1S/C8H14O/c9-7-3-6-8-4-1-2-5-8/h7-8H,1-6H2/i1D2,2D2,4D2,5D2,8D
InChIKeyUWAOHFMOWBQIJH-CJEBNTSGSA-N
MW135.25 g/mol
LogP2.16
Rot. Bonds3

About 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal

3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal (PubChem CID 162471567) has the molecular formula C8H14O and a molecular weight of 135.25 g/mol. Its IUPAC name is 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal.

Molecular Properties

Compound Name3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal
PubChem CID162471567
Molecular FormulaC8H14O
Molecular Weight135.25 g/mol
Exact Mass135.16
IUPAC Name3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CCC=O)C1([2H])[2H]
InChIInChI=1S/C8H14O/c9-7-3-6-8-4-1-2-5-8/h7-8H,1-6H2/i1D2,2D2,4D2,5D2,8D
InChIKeyUWAOHFMOWBQIJH-CJEBNTSGSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal 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 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal?
The IUPAC name of 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal (CID 162471567) is 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal.
What is the SMILES notation for 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal?
The canonical SMILES for 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(CCC=O)C1([2H])[2H].
What is the InChIKey of 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal?
The InChIKey is UWAOHFMOWBQIJH-CJEBNTSGSA-N. The full InChI is InChI=1S/C8H14O/c9-7-3-6-8-4-1-2-5-8/h7-8H,1-6H2/i1D2,2D2,4D2,5D2,8D.
What are the key properties of 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal?
3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal has a molecular weight of 135.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal is sourced from PubChem (CID 162471567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).