3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate

C15H29NO5 — CID 156963016

IUPAC3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCC(CC(C)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H29NO5/c1-6-7-12(8-11(2)17)15(20)21-13(9-14(18)19)10-16(3,4)5/h11-13,17H,6-10H2,1-5H3
InChIKeyPQHUBWCHYQBIIG-UHFFFAOYSA-N
MW303.40 g/mol
LogP-0.07
Rot. Bonds10

About 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate

3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156963016) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156963016
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Name3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCC(CC(C)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H29NO5/c1-6-7-12(8-11(2)17)15(20)21-13(9-14(18)19)10-16(3,4)5/h11-13,17H,6-10H2,1-5H3
InChIKeyPQHUBWCHYQBIIG-UHFFFAOYSA-N
XLogP-0.07
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(6-methylnonanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960935
(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 169441884
3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961628
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate (CID 156963016) is 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate is CCCC(CC(C)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is PQHUBWCHYQBIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5/c1-6-7-12(8-11(2)17)15(20)21-13(9-14(18)19)10-16(3,4)5/h11-13,17H,6-10H2,1-5H3.
What are the key properties of 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 303.40 g/mol, XLogP of -0.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-propylpentanoyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156963016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).