bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium

C26H48O16Zr — CID 173047546

IUPACbis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)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.[Zr]
InChIInChI=1S/2C10H16O7.2C3H8O.Zr/c2*1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12;2*1-3(2)4;/h2*17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);2*3-4H,1-2H3;
InChIKeyNQDOUMKTTIKQKP-UHFFFAOYSA-N
MW707.88 g/mol
LogP1.11
Rot. Bonds14

About bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium

bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium (PubChem CID 173047546) has the molecular formula C26H48O16Zr and a molecular weight of 707.88 g/mol. Its IUPAC name is bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium.

Molecular Properties

Compound Namebis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
PubChem CID173047546
Molecular FormulaC26H48O16Zr
Molecular Weight707.88 g/mol
Exact Mass706.20
IUPAC Namebis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)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.[Zr]
InChIInChI=1S/2C10H16O7.2C3H8O.Zr/c2*1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12;2*1-3(2)4;/h2*17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);2*3-4H,1-2H3;
InChIKeyNQDOUMKTTIKQKP-UHFFFAOYSA-N
XLogP1.11
TPSA304.72 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 51.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
CID 175379209
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CID 87972924
2,3-diethyl-2,3-dihydroxybutanedioic acid;propan-2-ol
CID 134329051
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
3-ethyl-3-hydroxypentanoic acid
CID 11513768
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2-hydroxy-2-methylbutanoic acid;propan-2-ol
CID 87318263
3-ethyl-2-hydroxy-5-methoxy-4-methoxycarbonyl-5-oxopentane-1,2,3-tricarboxylic acid
CID 87386089
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium?
The IUPAC name of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium (CID 173047546) is bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium.
What is the SMILES notation for bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium?
The canonical SMILES for bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium is CC(C)O.CC(C)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.[Zr].
What is the InChIKey of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium?
The InChIKey is NQDOUMKTTIKQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O7.2C3H8O.Zr/c2*1-3-9(4-2,7(13)14)10(17,8(15)16)5-6(11)12;2*1-3(2)4;/h2*17H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16);2*3-4H,1-2H3;.
What are the key properties of bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium?
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium has a molecular weight of 707.88 g/mol, XLogP of 1.11, 14 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);bis(propan-2-ol);zirconium is sourced from PubChem (CID 173047546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).