bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid

C26H44O18 — CID 175379209

IUPACbis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C10H16O7.2C3H6O2/c2*1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12;2*1-2-3(4)5/h2*17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);2*2H2,1H3,(H,4,5)
InChIKeyYKEQVXHWZKQVCF-UHFFFAOYSA-N
MW644.62 g/mol
LogP1.30
Rot. Bonds16

About bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid

bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid (PubChem CID 175379209) has the molecular formula C26H44O18 and a molecular weight of 644.62 g/mol. Its IUPAC name is bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid.

Molecular Properties

Compound Namebis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
PubChem CID175379209
Molecular FormulaC26H44O18
Molecular Weight644.62 g/mol
Exact Mass644.25
IUPAC Namebis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C10H16O7.2C3H6O2/c2*1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12;2*1-2-3(4)5/h2*17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);2*2H2,1H3,(H,4,5)
InChIKeyYKEQVXHWZKQVCF-UHFFFAOYSA-N
XLogP1.30
TPSA338.86 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 51.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

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;3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid
CID 87972924
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
3-ethyl-3-hydroxypentanoic acid
CID 11513768
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841
3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
CID 87386089
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
CID 18458326
2-ethyl-2-hydroxy-3,3-dimethylbutanoic acid
CID 83694809
azane;2-ethoxy-3-hydroxypentane-1,2,3-tricarboxylic acid
CID 174435504

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid?
The IUPAC name of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid (CID 175379209) is bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid.
What is the SMILES notation for bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid?
The canonical SMILES for bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid is CCC(=O)O.CCC(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O.CCC(CC)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid?
The InChIKey is YKEQVXHWZKQVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O7.2C3H6O2/c2*1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12;2*1-2-3(4)5/h2*17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);2*2H2,1H3,(H,4,5).
What are the key properties of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid?
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid has a molecular weight of 644.62 g/mol, XLogP of 1.30, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid is sourced from PubChem (CID 175379209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).