2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

C20H34O16 — CID 87104973

IUPAC2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESCCC(CO)CCC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H18O2.2C6H8O7/c1-3-8(6-9)5-4-7(2)10;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10H,3-6H2,1-2H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWVEOQLASDCNKTB-UHFFFAOYSA-N
MW530.48 g/mol
LogP-1.33
Rot. Bonds15

About 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (PubChem CID 87104973) has the molecular formula C20H34O16 and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

Compound Name2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
PubChem CID87104973
Molecular FormulaC20H34O16
Molecular Weight530.48 g/mol
Exact Mass530.18
IUPAC Name2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESCCC(CO)CCC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H18O2.2C6H8O7/c1-3-8(6-9)5-4-7(2)10;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10H,3-6H2,1-2H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWVEOQLASDCNKTB-UHFFFAOYSA-N
XLogP-1.33
TPSA304.72 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 5-1.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105289
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid
CID 174494255

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The IUPAC name of 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (CID 87104973) is 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).
What is the SMILES notation for 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The canonical SMILES for 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is CCC(CO)CCC(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The InChIKey is WVEOQLASDCNKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.2C6H8O7/c1-3-8(6-9)5-4-7(2)10;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10H,3-6H2,1-2H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 530.48 g/mol, XLogP of -1.33, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexane-1,5-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 87104973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).