3-(3-chloro-2-ethylphenyl)-2-methylpropanal

C12H15ClO — CID 91884073

IUPAC3-(3-chloro-2-ethylphenyl)-2-methylpropanal
SMILESCCc1c(Cl)cccc1CC(C)C=O
InChIInChI=1S/C12H15ClO/c1-3-11-10(7-9(2)8-14)5-4-6-12(11)13/h4-6,8-9H,3,7H2,1-2H3
InChIKeyHGXHBSPQZLYDFS-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.28
Rot. Bonds4

About 3-(3-chloro-2-ethylphenyl)-2-methylpropanal

3-(3-chloro-2-ethylphenyl)-2-methylpropanal (PubChem CID 91884073) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 3-(3-chloro-2-ethylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(3-chloro-2-ethylphenyl)-2-methylpropanal
PubChem CID91884073
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name3-(3-chloro-2-ethylphenyl)-2-methylpropanal
SMILESCCc1c(Cl)cccc1CC(C)C=O
InChIInChI=1S/C12H15ClO/c1-3-11-10(7-9(2)8-14)5-4-6-12(11)13/h4-6,8-9H,3,7H2,1-2H3
InChIKeyHGXHBSPQZLYDFS-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-2-ethylphenyl)-2-methylpropanal 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-(3-chloro-2-ethylphenyl)-2-methylpropanal?
The IUPAC name of 3-(3-chloro-2-ethylphenyl)-2-methylpropanal (CID 91884073) is 3-(3-chloro-2-ethylphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(3-chloro-2-ethylphenyl)-2-methylpropanal?
The canonical SMILES for 3-(3-chloro-2-ethylphenyl)-2-methylpropanal is CCc1c(Cl)cccc1CC(C)C=O.
What is the InChIKey of 3-(3-chloro-2-ethylphenyl)-2-methylpropanal?
The InChIKey is HGXHBSPQZLYDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-3-11-10(7-9(2)8-14)5-4-6-12(11)13/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 3-(3-chloro-2-ethylphenyl)-2-methylpropanal?
3-(3-chloro-2-ethylphenyl)-2-methylpropanal has a molecular weight of 210.70 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-ethylphenyl)-2-methylpropanal is sourced from PubChem (CID 91884073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).