3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate

C22H37NO5 — CID 156962909

IUPAC3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCc1cc(C)c(CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)o1
InChIInChI=1S/C22H37NO5/c1-6-7-8-11-18-14-17(2)20(27-18)12-9-10-13-22(26)28-19(15-21(24)25)16-23(3,4)5/h14,19H,6-13,15-16H2,1-5H3
InChIKeyWNMAPJVCDOSOAC-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.79
Rot. Bonds14

About 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate

3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate (PubChem CID 156962909) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate
PubChem CID156962909
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCc1cc(C)c(CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)o1
InChIInChI=1S/C22H37NO5/c1-6-7-8-11-18-14-17(2)20(27-18)12-9-10-13-22(26)28-19(15-21(24)25)16-23(3,4)5/h14,19H,6-13,15-16H2,1-5H3
InChIKeyWNMAPJVCDOSOAC-UHFFFAOYSA-N
XLogP2.79
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962867
[3-carboxy-2-[7-(3-methyl-5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962928
[3-carboxy-2-[3-(3-methyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
CID 156962906
3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962929
[3-carboxy-2-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]propyl]-trimethylazanium
CID 156962868
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962922
[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
CID 131823100
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962920
[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
CID 156962892

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate (CID 156962909) is 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate is CCCCCc1cc(C)c(CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)o1.
What is the InChIKey of 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate?
The InChIKey is WNMAPJVCDOSOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-6-7-8-11-18-14-17(2)20(27-18)12-9-10-13-22(26)28-19(15-21(24)25)16-23(3,4)5/h14,19H,6-13,15-16H2,1-5H3.
What are the key properties of 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate?
3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate has a molecular weight of 395.54 g/mol, XLogP of 2.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).