2-chloro-3-cyclohexylpropanal

C9H15ClO — CID 102366884

IUPAC2-chloro-3-cyclohexylpropanal
SMILESO=CC(Cl)CC1CCCCC1
InChIInChI=1S/C9H15ClO/c10-9(7-11)6-8-4-2-1-3-5-8/h7-9H,1-6H2
InChIKeyUOIRZMZCVZZNJE-UHFFFAOYSA-N
MW174.67 g/mol
LogP2.76
Rot. Bonds3

About 2-chloro-3-cyclohexylpropanal

2-chloro-3-cyclohexylpropanal (PubChem CID 102366884) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 2-chloro-3-cyclohexylpropanal.

Molecular Properties

Compound Name2-chloro-3-cyclohexylpropanal
PubChem CID102366884
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name2-chloro-3-cyclohexylpropanal
SMILESO=CC(Cl)CC1CCCCC1
InChIInChI=1S/C9H15ClO/c10-9(7-11)6-8-4-2-1-3-5-8/h7-9H,1-6H2
InChIKeyUOIRZMZCVZZNJE-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-cyclohexylpropanal?
The IUPAC name of 2-chloro-3-cyclohexylpropanal (CID 102366884) is 2-chloro-3-cyclohexylpropanal.
What is the SMILES notation for 2-chloro-3-cyclohexylpropanal?
The canonical SMILES for 2-chloro-3-cyclohexylpropanal is O=CC(Cl)CC1CCCCC1.
What is the InChIKey of 2-chloro-3-cyclohexylpropanal?
The InChIKey is UOIRZMZCVZZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c10-9(7-11)6-8-4-2-1-3-5-8/h7-9H,1-6H2.
What are the key properties of 2-chloro-3-cyclohexylpropanal?
2-chloro-3-cyclohexylpropanal has a molecular weight of 174.67 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-cyclohexylpropanal is sourced from PubChem (CID 102366884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).