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

C12H23NO5 — CID 87087938

IUPAC3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(O)C(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3
InChIKeyBFUHRGXPEKKLCB-UHFFFAOYSA-N
MW261.32 g/mol
LogP-1.24
Rot. Bonds7

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

3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 87087938) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID87087938
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESCC(O)C(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3
InChIKeyBFUHRGXPEKKLCB-UHFFFAOYSA-N
XLogP-1.24
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-1.24
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

Propionylcarnitine
CID 107738
Acetyl-L-Carnitine
CID 7045767
Butyryl-L-carnitine
CID 213144
Levacecarnine hydrochloride
CID 2733928
O-acetylcarnitinium
CID 439756
Acetyl-DL-carnitine
CID 1
Malonylcarnitine
CID 91825606
2-Methylbutyroylcarnitine
CID 6426901
(+-)-Acetylcarnitine chloride
CID 197763
Isobutyrylcarnitine
CID 168379
1-propanaminium, 3-carboxy-2-hydroxy-n,n,n-trimethyl-, inner salt
CID 85
Isovalerylcarnitine
CID 169235

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate (CID 87087938) is 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate is CC(O)C(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is BFUHRGXPEKKLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3.
What are the key properties of 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 261.32 g/mol, XLogP of -1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87087938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).