4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride

C28H44ClNO10 — CID 91349288

IUPAC4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.CCC(C)(C)C(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C17H20O8.C11H24NO2.ClH/c1-4-17(2,3)16(23)25-8-7-24-15(22)10-5-6-11(13(18)19)12(9-10)14(20)21;1-7-11(2,3)10(13)14-9-8-12(4,5)6;/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,20,21);7-9H2,1-6H3;1H/q;+1;/p-1
InChIKeyLEDXXGPBTHNHOQ-UHFFFAOYSA-M
MW590.11 g/mol
LogP0.90
Rot. Bonds13

About 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride

4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride (PubChem CID 91349288) has the molecular formula C28H44ClNO10 and a molecular weight of 590.11 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride.

Molecular Properties

Compound Name4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride
PubChem CID91349288
Molecular FormulaC28H44ClNO10
Molecular Weight590.11 g/mol
Exact Mass589.27
IUPAC Name4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.CCC(C)(C)C(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C17H20O8.C11H24NO2.ClH/c1-4-17(2,3)16(23)25-8-7-24-15(22)10-5-6-11(13(18)19)12(9-10)14(20)21;1-7-11(2,3)10(13)14-9-8-12(4,5)6;/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,20,21);7-9H2,1-6H3;1H/q;+1;/p-1
InChIKeyLEDXXGPBTHNHOQ-UHFFFAOYSA-M
XLogP0.90
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.11
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
CID 122576955
2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
CID 170685923
4-decoxycarbonylphthalic acid
CID 22757980
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970
2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid
CID 91388751
2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide
CID 13037290
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-(2,2-dimethylbutanoyloxy)ethyl 3,5-dinitrobenzoate
CID 170685915

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride?
The IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride (CID 91349288) is 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride.
What is the SMILES notation for 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride?
The canonical SMILES for 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride is CCC(C)(C)C(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.CCC(C)(C)C(=O)OCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride?
The InChIKey is LEDXXGPBTHNHOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20O8.C11H24NO2.ClH/c1-4-17(2,3)16(23)25-8-7-24-15(22)10-5-6-11(13(18)19)12(9-10)14(20)21;1-7-11(2,3)10(13)14-9-8-12(4,5)6;/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,20,21);7-9H2,1-6H3;1H/q;+1;/p-1.
What are the key properties of 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride?
4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride has a molecular weight of 590.11 g/mol, XLogP of 0.90, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride is sourced from PubChem (CID 91349288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).