2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid

C12H20O7 — CID 18458326

IUPAC2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
SMILESCCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)O
InChIInChI=1S/C12H20O7/c1-4-11(5-2,9(15)16)12(10(17)18,19-6-3)7-8(13)14/h4-7H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyDYPZOMGXSGKWPS-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.21
Rot. Bonds9

About 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid

2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid (PubChem CID 18458326) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
PubChem CID18458326
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
SMILESCCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)O
InChIInChI=1S/C12H20O7/c1-4-11(5-2,9(15)16)12(10(17)18,19-6-3)7-8(13)14/h4-7H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyDYPZOMGXSGKWPS-UHFFFAOYSA-N
XLogP1.21
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

azane;2-ethoxy-3-hydroxypentane-1,2,3-tricarboxylic acid
CID 174435504
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid
CID 87251526
2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 87355375
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid
CID 89400372
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid
CID 130194319
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
2,2-diethyl-3-(methoxymethoxy)-3-(methoxymethyl)pentanedioic acid
CID 87220292
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
CID 175379209
3-ethyl-3-hydroxypentanoic acid
CID 11513768
2-tert-butyl-2-[(2-methylpropan-2-yl)oxy]butanedioic acid
CID 87791388

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid (CID 18458326) is 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid is CCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid?
The InChIKey is DYPZOMGXSGKWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-4-11(5-2,9(15)16)12(10(17)18,19-6-3)7-8(13)14/h4-7H2,1-3H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid?
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18458326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).