3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate

C15H21NO4 — CID 177448709

IUPAC3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate
SMILESC[N+](C)(CCCOc1ccc(C=O)cc1)CCC(=O)[O-]
InChIInChI=1S/C15H21NO4/c1-16(2,10-8-15(18)19)9-3-11-20-14-6-4-13(12-17)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyUFXRMIUAHKQQOB-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.48
Rot. Bonds9

About 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate

3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate (PubChem CID 177448709) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate
PubChem CID177448709
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate
SMILESC[N+](C)(CCCOc1ccc(C=O)cc1)CCC(=O)[O-]
InChIInChI=1S/C15H21NO4/c1-16(2,10-8-15(18)19)9-3-11-20-14-6-4-13(12-17)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyUFXRMIUAHKQQOB-UHFFFAOYSA-N
XLogP0.48
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.48
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102
7-(4-formylphenoxy)heptanoic acid
CID 169448959
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
4-(4-formylphenoxy)butanehydrazide
CID 63568719
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
CID 2219741
4-(2-fluoroethoxy)benzaldehyde
CID 15058649
N-[3-(4-formylphenoxy)propyl]acetamide
CID 82037091
5-(4-formylphenoxy)pentanehydrazide
CID 63569079
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-(4-ethoxyphenoxy)butanoate
CID 2392386

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate (CID 177448709) is 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate is C[N+](C)(CCCOc1ccc(C=O)cc1)CCC(=O)[O-].
What is the InChIKey of 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate?
The InChIKey is UFXRMIUAHKQQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(2,10-8-15(18)19)9-3-11-20-14-6-4-13(12-17)5-7-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate?
3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate has a molecular weight of 279.34 g/mol, XLogP of 0.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate is sourced from PubChem (CID 177448709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).