methyl 4-(2-formyl-4-methylphenoxy)butanoate

C13H16O4 — CID 63324744

IUPACmethyl 4-(2-formyl-4-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(C)cc1C=O
InChIInChI=1S/C13H16O4/c1-10-5-6-12(11(8-10)9-14)17-7-3-4-13(15)16-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyLISBBOJSMBWXKQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.14
Rot. Bonds6

About methyl 4-(2-formyl-4-methylphenoxy)butanoate

methyl 4-(2-formyl-4-methylphenoxy)butanoate (PubChem CID 63324744) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(2-formyl-4-methylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-formyl-4-methylphenoxy)butanoate
PubChem CID63324744
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 4-(2-formyl-4-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(C)cc1C=O
InChIInChI=1S/C13H16O4/c1-10-5-6-12(11(8-10)9-14)17-7-3-4-13(15)16-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyLISBBOJSMBWXKQ-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.14
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

2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde
CID 51358055
methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
CID 78933644
3-(2-formyl-4-methylphenoxy)-N-propan-2-ylpropanamide
CID 55204374
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
methyl 4-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]butanoate
CID 63324887
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate
CID 63326685
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-[2-[(2-formyl-4-methylphenoxy)methyl]prop-2-enoxy]-5-methylbenzaldehyde
CID 15536551
5-methyl-2-(3-phenylpropoxy)benzaldehyde
CID 54794870

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formyl-4-methylphenoxy)butanoate?
The IUPAC name of methyl 4-(2-formyl-4-methylphenoxy)butanoate (CID 63324744) is methyl 4-(2-formyl-4-methylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-formyl-4-methylphenoxy)butanoate?
The canonical SMILES for methyl 4-(2-formyl-4-methylphenoxy)butanoate is COC(=O)CCCOc1ccc(C)cc1C=O.
What is the InChIKey of methyl 4-(2-formyl-4-methylphenoxy)butanoate?
The InChIKey is LISBBOJSMBWXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10-5-6-12(11(8-10)9-14)17-7-3-4-13(15)16-2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(2-formyl-4-methylphenoxy)butanoate?
methyl 4-(2-formyl-4-methylphenoxy)butanoate has a molecular weight of 236.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-formyl-4-methylphenoxy)butanoate is sourced from PubChem (CID 63324744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).