3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate

C26H45NO5 — CID 156962929

IUPAC3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCc1oc(CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C26H45NO5/c1-7-8-12-15-23-20(2)21(3)24(32-23)16-13-10-9-11-14-17-26(30)31-22(18-25(28)29)19-27(4,5)6/h22H,7-19H2,1-6H3
InChIKeyZORYYMPAXYCNJH-UHFFFAOYSA-N
MW451.65 g/mol
LogP4.27
Rot. Bonds17

About 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate

3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate (PubChem CID 156962929) has the molecular formula C26H45NO5 and a molecular weight of 451.65 g/mol. Its IUPAC name is 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate
PubChem CID156962929
Molecular FormulaC26H45NO5
Molecular Weight451.65 g/mol
Exact Mass451.33
IUPAC Name3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCc1oc(CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)c(C)c1C
InChIInChI=1S/C26H45NO5/c1-7-8-12-15-23-20(2)21(3)24(32-23)16-13-10-9-11-14-17-26(30)31-22(18-25(28)29)19-27(4,5)6/h22H,7-19H2,1-6H3
InChIKeyZORYYMPAXYCNJH-UHFFFAOYSA-N
XLogP4.27
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 54.27
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-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-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
CID 156962904
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-[5-(3-methyl-5-pentylfuran-2-yl)pentanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962909
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-[9-(3-methyl-5-propylfuran-2-yl)nonanoyloxy]-4-(trimethylazaniumyl)butanoate
CID 156962867
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate (CID 156962929) is 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate is CCCCCc1oc(CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)c(C)c1C.
What is the InChIKey of 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZORYYMPAXYCNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO5/c1-7-8-12-15-23-20(2)21(3)24(32-23)16-13-10-9-11-14-17-26(30)31-22(18-25(28)29)19-27(4,5)6/h22H,7-19H2,1-6H3.
What are the key properties of 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate?
3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate has a molecular weight of 451.65 g/mol, XLogP of 4.27, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).