methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate

C14H18O4 — CID 43378050

IUPACmethyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
SMILESCOC(=O)CCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C14H18O4/c1-10-7-12(9-15)8-11(2)14(10)18-6-4-5-13(16)17-3/h7-9H,4-6H2,1-3H3
InChIKeyNGJWOCFTDRWSGF-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.45
Rot. Bonds6

About methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate

methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate (PubChem CID 43378050) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
PubChem CID43378050
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
SMILESCOC(=O)CCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C14H18O4/c1-10-7-12(9-15)8-11(2)14(10)18-6-4-5-13(16)17-3/h7-9H,4-6H2,1-3H3
InChIKeyNGJWOCFTDRWSGF-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate
CID 60908291
methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
CID 60880078
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethylbenzaldehyde
CID 61071247
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
CID 57279773
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
4-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate?
The IUPAC name of methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate (CID 43378050) is methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate?
The canonical SMILES for methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate is COC(=O)CCCOc1c(C)cc(C=O)cc1C.
What is the InChIKey of methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate?
The InChIKey is NGJWOCFTDRWSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-7-12(9-15)8-11(2)14(10)18-6-4-5-13(16)17-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate?
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate has a molecular weight of 250.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate is sourced from PubChem (CID 43378050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).