hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

C18H30O16 — CID 87105289

IUPAChexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESCCC(O)CCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O7.C6H14O2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6(8)4-3-5-7/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);6-8H,2-5H2,1H3
InChIKeyFJICYJYMLUZFEK-UHFFFAOYSA-N
MW502.42 g/mol
LogP-1.97
Rot. Bonds14

About hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (PubChem CID 87105289) has the molecular formula C18H30O16 and a molecular weight of 502.42 g/mol. Its IUPAC name is hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

Compound Namehexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
PubChem CID87105289
Molecular FormulaC18H30O16
Molecular Weight502.42 g/mol
Exact Mass502.15
IUPAC Namehexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESCCC(O)CCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O7.C6H14O2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6(8)4-3-5-7/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);6-8H,2-5H2,1H3
InChIKeyFJICYJYMLUZFEK-UHFFFAOYSA-N
XLogP-1.97
TPSA304.72 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 5-1.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
sodium;1-aminobutan-2-ol;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175211977
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270
(5R)-5-hydroxyheptanoic acid
CID 14029725
butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159081323

Frequently Asked Questions

What is the IUPAC name of hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The IUPAC name of hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (CID 87105289) is hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).
What is the SMILES notation for hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The canonical SMILES for hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is CCC(O)CCCO.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 hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The InChIKey is FJICYJYMLUZFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.C6H14O2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6(8)4-3-5-7/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);6-8H,2-5H2,1H3.
What are the key properties of hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 502.42 g/mol, XLogP of -1.97, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 87105289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).