3-chloro-2-cyclohexylpropanal

C9H15ClO — CID 88702401

IUPAC3-chloro-2-cyclohexylpropanal
SMILESO=CC(CCl)C1CCCCC1
InChIInChI=1S/C9H15ClO/c10-6-9(7-11)8-4-2-1-3-5-8/h7-9H,1-6H2
InChIKeyAAGXBGARJVLGKW-UHFFFAOYSA-N
MW174.67 g/mol
LogP2.62
Rot. Bonds3

About 3-chloro-2-cyclohexylpropanal

3-chloro-2-cyclohexylpropanal (PubChem CID 88702401) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 3-chloro-2-cyclohexylpropanal.

Molecular Properties

Compound Name3-chloro-2-cyclohexylpropanal
PubChem CID88702401
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name3-chloro-2-cyclohexylpropanal
SMILESO=CC(CCl)C1CCCCC1
InChIInChI=1S/C9H15ClO/c10-6-9(7-11)8-4-2-1-3-5-8/h7-9H,1-6H2
InChIKeyAAGXBGARJVLGKW-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-2-cyclohexylpropanal with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-cyclohexylbutanal
CID 88959248
3-bromo-2-cyclohexylpropanal
CID 174462116
4-amino-2-cyclohexylbutanal
CID 134207931
2-cyclohexyl-4-oxohexanal
CID 54168363
N'-amino-3-cyclopentyl-4-oxobutanimidamide
CID 144957693
2-cyclopropylbutanedial
CID 141171977
3-chloro-2-cyclohexylpropanoic acid
CID 151396800
2-cyclopentylbut-3-enal
CID 174258878
1,2,2-tricyclohexylethylcyclohexane
CID 59850833
[(2R)-1-bromobut-3-en-2-yl]cyclohexane
CID 102075703
3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane
CID 87889060
(3S)-3-cyclohexyl-3-hydroxy-2-methylpropanal
CID 87862322

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyclohexylpropanal?
The IUPAC name of 3-chloro-2-cyclohexylpropanal (CID 88702401) is 3-chloro-2-cyclohexylpropanal.
What is the SMILES notation for 3-chloro-2-cyclohexylpropanal?
The canonical SMILES for 3-chloro-2-cyclohexylpropanal is O=CC(CCl)C1CCCCC1.
What is the InChIKey of 3-chloro-2-cyclohexylpropanal?
The InChIKey is AAGXBGARJVLGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c10-6-9(7-11)8-4-2-1-3-5-8/h7-9H,1-6H2.
What are the key properties of 3-chloro-2-cyclohexylpropanal?
3-chloro-2-cyclohexylpropanal has a molecular weight of 174.67 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyclohexylpropanal is sourced from PubChem (CID 88702401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).