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Acetyl-L-carnitine

Athanor · official

C9H17NO4 · 203.24 g/mol

IUPAC name: (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate

Also called ALCAR, acetylcarnitine, LAC

Metabolites
Open in Athanor
The structure of Acetyl-L-carnitine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate
Synonyms
ALCAR, acetylcarnitine, LAC
+ 36 more

O-Acetyl-L-carnitine, Levocarnitine acetyl, (R)-Acetylcarnitine, (-)-Acetylcarnitine, L-O-Acetylcarnitine, R-Acetylcarnitine, Nicetile, L-Acetyl carnitine, L-Carnitine acetyl ester, Acetyl-L-(-)-carnitine, Acetylcarnitine, L-, (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate, Normobren, Carnitine, acetyl-, L-, 6DH1W9VH8Q, Zibren, Oristar ach, (3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate, ORISTAR ACC, CHEMBL1697733, DTXSID1040956, CHEBI:57589, ST-200, (2R)-2-(Acetyloxy)-3-carboxy-N,N,N-trimethyl-1-propanaminium inner salt, 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt, (2R)-, L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt acetate, NSC-747431, 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)-, Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate, L-, Carnitine, Acetyl, Acetylcarnitine, (R)-, RefChem:67044, 3040-38-8 ((R)-, 608-476-7, L-ACETYLCARNITINE, acetyl l-carnitine

Molecular formula
C9H17NO4
Empirical formula
C9H17NO4
Molecular weight
203.24 g/mol
Exact mass
203.11576
CAS number
3040-38-8
PubChem CID
7045767
Canonical SMILES
CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Isomeric SMILES
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChI
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
InChIKey
RDHQFKQIGNGIED-MRVPVSSYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
14
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.78
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
5
TPSA (Ų)
66.4
Formal charge
0
XLogP3
0.4 PubChem
Complexity
214 PubChem
Stereocenters
1 definedCIP: C5: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C53.19%
  • H8.43%
  • N6.89%
  • O31.49%

Isotope pattern

100%203.11610%204.1191.3%205.121

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.24 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.01 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.87 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 203.24
  • log P ≤ 5 (Crippen): -1.24
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 4

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Excenen Pharmatech, Smolecule, AChemBlock.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.