3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

C17H25NO4 — CID 156962951

IUPAC3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-18(2,3)13-15(12-16(19)20)22-17(21)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3
InChIKeyAEOYRSISBCASMX-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.77
Rot. Bonds9

About 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156962951) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156962951
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-18(2,3)13-15(12-16(19)20)22-17(21)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3
InChIKeyAEOYRSISBCASMX-UHFFFAOYSA-N
XLogP0.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium
CID 25062310
5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
CID 134821688
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
CID 25062309
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962734
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173343743
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156962951) is 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCc1ccccc1.
What is the InChIKey of 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is AEOYRSISBCASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-18(2,3)13-15(12-16(19)20)22-17(21)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3.
What are the key properties of 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 307.39 g/mol, XLogP of 0.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).