ethene;2,3,4,5,6-pentahydroxyhexanoic acid

C8H16O7 — CID 174980104

IUPACethene;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESC=C.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O7.C2H4/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2/h2-5,7-11H,1H2,(H,12,13);1-2H2
InChIKeyOCNNUEVMKTVBAQ-UHFFFAOYSA-N
MW224.21 g/mol
LogP-2.69
Rot. Bonds5

About ethene;2,3,4,5,6-pentahydroxyhexanoic acid

ethene;2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 174980104) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethene;2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Nameethene;2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID174980104
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Nameethene;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESC=C.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O7.C2H4/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2/h2-5,7-11H,1H2,(H,12,13);1-2H2
InChIKeyOCNNUEVMKTVBAQ-UHFFFAOYSA-N
XLogP-2.69
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.21
LogP ≤ 5-2.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109

Frequently Asked Questions

What is the IUPAC name of ethene;2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of ethene;2,3,4,5,6-pentahydroxyhexanoic acid (CID 174980104) is ethene;2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for ethene;2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for ethene;2,3,4,5,6-pentahydroxyhexanoic acid is C=C.O=C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of ethene;2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is OCNNUEVMKTVBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7.C2H4/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2/h2-5,7-11H,1H2,(H,12,13);1-2H2.
What are the key properties of ethene;2,3,4,5,6-pentahydroxyhexanoic acid?
ethene;2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 224.21 g/mol, XLogP of -2.69, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 174980104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).