3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid

C22H36O14 — CID 87972924

IUPAC3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid
SMILESCCC(C(=O)O)C(O)(C(=O)O)C(CC)(CC)C(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O7.C10H16O7/c1-4-7(8(13)14)12(19,10(17)18)11(5-2,6-3)9(15)16;1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12/h7,19H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18);17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyQUQXHYIKTICVCA-UHFFFAOYSA-N
MW524.52 g/mol
LogP0.97
Rot. Bonds15

About 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid

3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid (PubChem CID 87972924) has the molecular formula C22H36O14 and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid
PubChem CID87972924
Molecular FormulaC22H36O14
Molecular Weight524.52 g/mol
Exact Mass524.21
IUPAC Name3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid
SMILESCCC(C(=O)O)C(O)(C(=O)O)C(CC)(CC)C(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O7.C10H16O7/c1-4-7(8(13)14)12(19,10(17)18)11(5-2,6-3)9(15)16;1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12/h7,19H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18);17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyQUQXHYIKTICVCA-UHFFFAOYSA-N
XLogP0.97
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 50.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
CID 175379209
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
CID 173047546
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87444139
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
CID 87386089
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
3-ethyl-3-hydroxypentanoic acid
CID 11513768
3-ethoxycarbonyl-2,3-diethylpentanoic acid
CID 89049085
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841
2-[1-(1,3-dimethoxy-1,3-dioxopropan-2-yl)oxy-1-oxobutan-2-yl]-2-hydroxybutanedioic acid
CID 87385740
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid (CID 87972924) is 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid is CCC(C(=O)O)C(O)(C(=O)O)C(CC)(CC)C(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid?
The InChIKey is QUQXHYIKTICVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7.C10H16O7/c1-4-7(8(13)14)12(19,10(17)18)11(5-2,6-3)9(15)16;1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12/h7,19H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18);17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid?
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid has a molecular weight of 524.52 g/mol, XLogP of 0.97, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87972924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).