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Inherent Properties, Identifiers and References
ChemSpider ID: 2015691
Empirical Formula: C9H18ClNO4
Molecular Weight: 239.6965
Nominal Mass: 239 Da
Average Mass: 239.6965 Da
Monoisotopic Mass: 239.092436 Da
Systematic Name: [(2R)-2-acetoxy-4-hydroxy-4-oxo-butyl]-trimethyl-ammonium chlorid​e
SMILES: [Cl-].O=C(O[C@@H](C[N+](C)(C)C)CC(=O)O)C
InChI: InChI=1/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2​,1-4H3;1H/t8-;/m1./s1
InChIKey: JATPLOXBFFRHDN-DDWIOCJRBG
Std. InChI: InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H​2,1-4H3;1H/t8-;/m1./s1
Std. InChIKey: JATPLOXBFFRHDN-DDWIOCJRSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2R)-2-(A​cetyloxy)​-3-carbox​y-N,N,N-t​rimethylp​ropan-1-a​minium Ch​loride

(3R)-3-(A​cetyloxy)​-4-(trime​thylammon​io)butano​ate Hydro​chloride

1-Propana​minium, 2​-(acetylo​xy)-3-car​boxy-N,N,​N-trimeth​yl-, chlo​ride, (R)-

5080-50-2 [RN]

ACETYLCAR​NITINE [Wiki]

Levacecar​nine hydr​ochloride

Nicetile

(R)-3-Ace​toxy-4-(t​rimethyla​mmonio)bu​tyrate hy​drochlori​de

A-0730

Acetyl-L-​carnitine​ hydrochl​oride

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: -4.15
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -3.55 ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 5 #H bond donors: 1
#Freely Rotating Bonds: 6 Polar Surface Area: 52.6 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C