3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal

C14H19ClO2 — CID 117390156

IUPAC3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
SMILESCOc1c(C(C)C)cc(Cl)c(C)c1CCC=O
InChIInChI=1S/C14H19ClO2/c1-9(2)12-8-13(15)10(3)11(6-5-7-16)14(12)17-4/h7-9H,5-6H2,1-4H3
InChIKeyCJCLERMJYZFMIU-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.91
Rot. Bonds5

About 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal

3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal (PubChem CID 117390156) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
PubChem CID117390156
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
SMILESCOc1c(C(C)C)cc(Cl)c(C)c1CCC=O
InChIInChI=1S/C14H19ClO2/c1-9(2)12-8-13(15)10(3)11(6-5-7-16)14(12)17-4/h7-9H,5-6H2,1-4H3
InChIKeyCJCLERMJYZFMIU-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.91
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-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117481967
3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117354184
O-[(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)methyl]hydroxylamine
CID 117361513
5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenol
CID 84680663
3-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117340941
3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
CID 117358681
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)propanal
CID 117318262
3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol
CID 83940433
2-(5-chloro-2,3-dimethoxy-4-methylphenyl)propan-1-ol
CID 117363900
2-(5-chloro-2,3-dimethoxy-6-methylphenyl)ethanamine
CID 84693141
1-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)cyclohexan-1-amine
CID 117476823

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
The IUPAC name of 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal (CID 117390156) is 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal.
What is the SMILES notation for 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
The canonical SMILES for 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal is COc1c(C(C)C)cc(Cl)c(C)c1CCC=O.
What is the InChIKey of 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
The InChIKey is CJCLERMJYZFMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-9(2)12-8-13(15)10(3)11(6-5-7-16)14(12)17-4/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal?
3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal has a molecular weight of 254.76 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal is sourced from PubChem (CID 117390156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).