3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal

C13H17ClO2 — CID 117354146

IUPAC3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
SMILESCOc1c(C(C)CC=O)cc(C)c(Cl)c1C
InChIInChI=1S/C13H17ClO2/c1-8(5-6-15)11-7-9(2)12(14)10(3)13(11)16-4/h6-8H,5H2,1-4H3
InChIKeyZPEDBQXTSQSOAK-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal

3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal (PubChem CID 117354146) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
PubChem CID117354146
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
SMILESCOc1c(C(C)CC=O)cc(C)c(Cl)c1C
InChIInChI=1S/C13H17ClO2/c1-8(5-6-15)11-7-9(2)12(14)10(3)13(11)16-4/h6-8H,5H2,1-4H3
InChIKeyZPEDBQXTSQSOAK-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal?
The IUPAC name of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal (CID 117354146) is 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal.
What is the SMILES notation for 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal?
The canonical SMILES for 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal is COc1c(C(C)CC=O)cc(C)c(Cl)c1C.
What is the InChIKey of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal?
The InChIKey is ZPEDBQXTSQSOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-8(5-6-15)11-7-9(2)12(14)10(3)13(11)16-4/h6-8H,5H2,1-4H3.
What are the key properties of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal?
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal has a molecular weight of 240.73 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal is sourced from PubChem (CID 117354146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).