(3-acetyloxy-3-carboxypropyl)-trimethylazanium

C9H18NO4+ — CID 174238274

IUPAC(3-acetyloxy-3-carboxypropyl)-trimethylazanium
SMILESCC(=O)OC(CC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3/p+1
InChIKeyBMJSDCXMHLKVMK-UHFFFAOYSA-O
MW204.25 g/mol
LogP0.10
Rot. Bonds5

About (3-acetyloxy-3-carboxypropyl)-trimethylazanium

(3-acetyloxy-3-carboxypropyl)-trimethylazanium (PubChem CID 174238274) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is (3-acetyloxy-3-carboxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-acetyloxy-3-carboxypropyl)-trimethylazanium
PubChem CID174238274
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Name(3-acetyloxy-3-carboxypropyl)-trimethylazanium
SMILESCC(=O)OC(CC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-7(11)14-8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3/p+1
InChIKeyBMJSDCXMHLKVMK-UHFFFAOYSA-O
XLogP0.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetyloxypentanedioic acid
CID 150835341
[1-acetyloxy-3-(trimethylazaniumyl)propyl]-trimethylazanium
CID 87688018
2-acetyloxy-5-bromohexanoic acid
CID 88794592
2-acetyloxy-5,5-dimethylhexanoic acid
CID 174761452
2-acetyloxybutanoic acid
CID 13327294
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
2-acetyloxybutanedioic acid;ethane
CID 90962940
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium
CID 2009
(2S)-2-acetyloxy-3-cyanopropanoic acid
CID 148549331
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-3-carboxypropyl)-trimethylazanium?
The IUPAC name of (3-acetyloxy-3-carboxypropyl)-trimethylazanium (CID 174238274) is (3-acetyloxy-3-carboxypropyl)-trimethylazanium.
What is the SMILES notation for (3-acetyloxy-3-carboxypropyl)-trimethylazanium?
The canonical SMILES for (3-acetyloxy-3-carboxypropyl)-trimethylazanium is CC(=O)OC(CC[N+](C)(C)C)C(=O)O.
What is the InChIKey of (3-acetyloxy-3-carboxypropyl)-trimethylazanium?
The InChIKey is BMJSDCXMHLKVMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO4/c1-7(11)14-8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3/p+1.
What are the key properties of (3-acetyloxy-3-carboxypropyl)-trimethylazanium?
(3-acetyloxy-3-carboxypropyl)-trimethylazanium has a molecular weight of 204.25 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-3-carboxypropyl)-trimethylazanium is sourced from PubChem (CID 174238274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).