2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium

C20H38NO8+ — CID 72587609

IUPAC2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium
SMILESCCC(C)(CC(C)C(=O)OCCO)C(=O)OCC[N+](C)(C)CC=C(O)OCCO
InChIInChI=1S/C20H37NO8/c1-6-20(3,15-16(2)18(25)28-14-11-23)19(26)29-12-9-21(4,5)8-7-17(24)27-13-10-22/h7,16,22-23H,6,8-15H2,1-5H3/p+1
InChIKeyFSFXKUDFZKZYGE-UHFFFAOYSA-O
MW420.52 g/mol
LogP0.99
Rot. Bonds15

About 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium

2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium (PubChem CID 72587609) has the molecular formula C20H38NO8+ and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium.

Molecular Properties

Compound Name2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium
PubChem CID72587609
Molecular FormulaC20H38NO8+
Molecular Weight420.52 g/mol
Exact Mass420.26
IUPAC Name2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium
SMILESCCC(C)(CC(C)C(=O)OCCO)C(=O)OCC[N+](C)(C)CC=C(O)OCCO
InChIInChI=1S/C20H37NO8/c1-6-20(3,15-16(2)18(25)28-14-11-23)19(26)29-12-9-21(4,5)8-7-17(24)27-13-10-22/h7,16,22-23H,6,8-15H2,1-5H3/p+1
InChIKeyFSFXKUDFZKZYGE-UHFFFAOYSA-O
XLogP0.99
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
CID 159216345
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
CID 58805543
2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 172897779
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 159265327
carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
CID 59753071
5-(2-hydroxyethoxy)-4,4-dimethyl-5-oxo-2-propylpentanoic acid
CID 22900782

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium?
The IUPAC name of 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium (CID 72587609) is 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium.
What is the SMILES notation for 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium?
The canonical SMILES for 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium is CCC(C)(CC(C)C(=O)OCCO)C(=O)OCC[N+](C)(C)CC=C(O)OCCO.
What is the InChIKey of 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium?
The InChIKey is FSFXKUDFZKZYGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H37NO8/c1-6-20(3,15-16(2)18(25)28-14-11-23)19(26)29-12-9-21(4,5)8-7-17(24)27-13-10-22/h7,16,22-23H,6,8-15H2,1-5H3/p+1.
What are the key properties of 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium?
2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium has a molecular weight of 420.52 g/mol, XLogP of 0.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium is sourced from PubChem (CID 72587609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).