3-acetyloxy-4-(trimethylazaniumyl)butanoate

C9H17NO4 — CID 1

IUPAC3-acetyloxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
InChIKeyRDHQFKQIGNGIED-UHFFFAOYSA-N
MW203.24 g/mol
LogP-1.24
Rot. Bonds5

About 3-acetyloxy-4-(trimethylazaniumyl)butanoate

3-acetyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 1) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-acetyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-acetyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID1
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-acetyloxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
InChIKeyRDHQFKQIGNGIED-UHFFFAOYSA-N
XLogP-1.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-acetyloxy-4-(trimethylazaniumyl)butanoate (CID 1) is 3-acetyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-acetyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-acetyloxy-4-(trimethylazaniumyl)butanoate is CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-acetyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is RDHQFKQIGNGIED-UHFFFAOYSA-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.
What are the key properties of 3-acetyloxy-4-(trimethylazaniumyl)butanoate?
3-acetyloxy-4-(trimethylazaniumyl)butanoate 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 3-acetyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 1), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).