(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate

C13H25NO4 — CID 3246938

IUPAC(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyVVPRQWTYSNDTEA-LLVKDONJSA-N
MW259.35 g/mol
LogP0.32
Rot. Bonds9

About (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate

(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 3246938) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID3246938
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyVVPRQWTYSNDTEA-LLVKDONJSA-N
XLogP0.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
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-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
CID 129316415
3-[(9E,11E)-octadeca-9,11-dienoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962376

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate (CID 3246938) is (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is VVPRQWTYSNDTEA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 259.35 g/mol, XLogP of 0.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 3246938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).