Acetylcarnitine

C₉H₁₇NO₄ — CID 7045767

About Acetylcarnitine

Acetylcarnitine (PubChem CID 7045767) has the molecular formula C₉H₁₇NO₄ and a molecular weight of 203.24 g/mol. Its IUPAC name is (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: Acetylcarnitine
• PubChem CID: 7045767
• Molecular Formula: C₉H₁₇NO₄
• Molecular Weight: 203.24 g/mol
• Exact Mass: 203.12
• IUPAC Name: (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate
• 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
• XLogP: -1.24
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.24
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetylcarnitine?

The IUPAC name of Acetylcarnitine (CID 7045767) is (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate.

What is the SMILES notation for Acetylcarnitine?

The canonical SMILES for Acetylcarnitine is CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.

What is the InChIKey of Acetylcarnitine?

The InChIKey is RDHQFKQIGNGIED-MRVPVSSYSA-N. The full InChI is 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.

What are the key properties of Acetylcarnitine?

Acetylcarnitine has a molecular weight of 203.24 g/mol, XLogP of -1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylcarnitine is sourced from PubChem (CID 7045767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7045767 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 64 — approved-drug record (CC BY-SA 4.0)

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