3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid

C9H18N2O7 — CID 175019232

IUPAC3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
SMILESCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.O=[N+]([O-])O
InChIInChI=1S/C9H17NO4.HNO3/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;2-1(3)4/h8H,5-6H2,1-4H3;(H,2,3,4)
InChIKeyDWTOZDIGOPAGDI-UHFFFAOYSA-N
MW266.25 g/mol
LogP-1.58
Rot. Bonds5

About 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid

3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid (PubChem CID 175019232) has the molecular formula C9H18N2O7 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid.

Molecular Properties

Compound Name3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
PubChem CID175019232
Molecular FormulaC9H18N2O7
Molecular Weight266.25 g/mol
Exact Mass266.11
IUPAC Name3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
SMILESCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.O=[N+]([O-])O
InChIInChI=1S/C9H17NO4.HNO3/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;2-1(3)4/h8H,5-6H2,1-4H3;(H,2,3,4)
InChIKeyDWTOZDIGOPAGDI-UHFFFAOYSA-N
XLogP-1.58
TPSA129.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
(3R)-3-ethoxy-4-(trimethylazaniumyl)butanoate
CID 122447601
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid?
The IUPAC name of 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid (CID 175019232) is 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid.
What is the SMILES notation for 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid?
The canonical SMILES for 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid is CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.O=[N+]([O-])O.
What is the InChIKey of 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid?
The InChIKey is DWTOZDIGOPAGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.HNO3/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;2-1(3)4/h8H,5-6H2,1-4H3;(H,2,3,4).
What are the key properties of 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid?
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid has a molecular weight of 266.25 g/mol, XLogP of -1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid is sourced from PubChem (CID 175019232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).