3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate

C18H35NO5 — CID 156961628

IUPAC3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(O)CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C18H35NO5/c1-5-10-15(20)11-8-6-7-9-12-18(23)24-16(13-17(21)22)14-19(2,3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyQDSMAXQSUAKPTJ-UHFFFAOYSA-N
MW345.48 g/mol
LogP1.25
Rot. Bonds14

About 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 156961628) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID156961628
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCC(O)CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C18H35NO5/c1-5-10-15(20)11-8-6-7-9-12-18(23)24-16(13-17(21)22)14-19(2,3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyQDSMAXQSUAKPTJ-UHFFFAOYSA-N
XLogP1.25
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961895
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893
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
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
(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-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338

Frequently Asked Questions

What is the IUPAC name of 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 156961628) is 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCC(O)CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is QDSMAXQSUAKPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-5-10-15(20)11-8-6-7-9-12-18(23)24-16(13-17(21)22)14-19(2,3)4/h15-16,20H,5-14H2,1-4H3.
What are the key properties of 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 345.48 g/mol, XLogP of 1.25, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156961628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).