3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal

C13H24O2 — CID 155166872

IUPAC3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal
SMILESCC(C)(O)CC1CCC(CCC=O)CC1
InChIInChI=1S/C13H24O2/c1-13(2,15)10-12-7-5-11(6-8-12)4-3-9-14/h9,11-12,15H,3-8,10H2,1-2H3
InChIKeyQWUVLCADFRWNPD-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.93
Rot. Bonds5

About 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal

3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal (PubChem CID 155166872) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal.

Molecular Properties

Compound Name3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal
PubChem CID155166872
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal
SMILESCC(C)(O)CC1CCC(CCC=O)CC1
InChIInChI=1S/C13H24O2/c1-13(2,15)10-12-7-5-11(6-8-12)4-3-9-14/h9,11-12,15H,3-8,10H2,1-2H3
InChIKeyQWUVLCADFRWNPD-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]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-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal?
The IUPAC name of 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal (CID 155166872) is 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal.
What is the SMILES notation for 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal?
The canonical SMILES for 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal is CC(C)(O)CC1CCC(CCC=O)CC1.
What is the InChIKey of 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal?
The InChIKey is QWUVLCADFRWNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-13(2,15)10-12-7-5-11(6-8-12)4-3-9-14/h9,11-12,15H,3-8,10H2,1-2H3.
What are the key properties of 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal?
3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal has a molecular weight of 212.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal is sourced from PubChem (CID 155166872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).