3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate

C24H41NO5 — CID 156962867

IUPAC3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCc1cc(C)c(CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)o1
InChIInChI=1S/C24H41NO5/c1-6-13-20-16-19(2)22(29-20)14-11-9-7-8-10-12-15-24(28)30-21(17-23(26)27)18-25(3,4)5/h16,21H,6-15,17-18H2,1-5H3
InChIKeyLRPRBZLVQGHZNL-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.57
Rot. Bonds16

About 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate

3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate (PubChem CID 156962867) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate
PubChem CID156962867
Molecular FormulaC24H41NO5
Molecular Weight423.59 g/mol
Exact Mass423.30
IUPAC Name3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCc1cc(C)c(CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)o1
InChIInChI=1S/C24H41NO5/c1-6-13-20-16-19(2)22(29-20)14-11-9-7-8-10-12-15-24(28)30-21(17-23(26)27)18-25(3,4)5/h16,21H,6-15,17-18H2,1-5H3
InChIKeyLRPRBZLVQGHZNL-UHFFFAOYSA-N
XLogP3.57
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.57
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-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962909
[3-carboxy-2-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]propyl]-trimethylazanium
CID 156962868
[3-carboxy-2-[7-(3-methyl-5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962928
3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962929
[3-carboxy-2-[3-(3-methyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
CID 156962906
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
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-[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
[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962922

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate (CID 156962867) is 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate is CCCc1cc(C)c(CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)o1.
What is the InChIKey of 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate?
The InChIKey is LRPRBZLVQGHZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO5/c1-6-13-20-16-19(2)22(29-20)14-11-9-7-8-10-12-15-24(28)30-21(17-23(26)27)18-25(3,4)5/h16,21H,6-15,17-18H2,1-5H3.
What are the key properties of 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate?
3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate has a molecular weight of 423.59 g/mol, XLogP of 3.57, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).