3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal

C11H20O2 — CID 126976930

IUPAC3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal
SMILESCC1CC(C)CC(O)(CCC=O)C1
InChIInChI=1S/C11H20O2/c1-9-6-10(2)8-11(13,7-9)4-3-5-12/h5,9-10,13H,3-4,6-8H2,1-2H3
InChIKeyRECFQYCIHJUEEE-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.15
Rot. Bonds3

About 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal

3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal (PubChem CID 126976930) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal.

Molecular Properties

Compound Name3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal
PubChem CID126976930
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal
SMILESCC1CC(C)CC(O)(CCC=O)C1
InChIInChI=1S/C11H20O2/c1-9-6-10(2)8-11(13,7-9)4-3-5-12/h5,9-10,13H,3-4,6-8H2,1-2H3
InChIKeyRECFQYCIHJUEEE-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal?
The IUPAC name of 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal (CID 126976930) is 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal.
What is the SMILES notation for 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal?
The canonical SMILES for 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal is CC1CC(C)CC(O)(CCC=O)C1.
What is the InChIKey of 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal?
The InChIKey is RECFQYCIHJUEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9-6-10(2)8-11(13,7-9)4-3-5-12/h5,9-10,13H,3-4,6-8H2,1-2H3.
What are the key properties of 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal?
3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal has a molecular weight of 184.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3,5-dimethylcyclohexyl)propanal is sourced from PubChem (CID 126976930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).