acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal

C8H19NO8 — CID 174736438

IUPACacetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
SMILESCC(=O)O.N.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C2H4O2.H3N/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);1H3
InChIKeySNSKUMZQFFNZFN-UHFFFAOYSA-N
MW257.24 g/mol
LogP-3.13
Rot. Bonds5

About acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal

acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174736438) has the molecular formula C8H19NO8 and a molecular weight of 257.24 g/mol. Its IUPAC name is acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Nameacetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
PubChem CID174736438
Molecular FormulaC8H19NO8
Molecular Weight257.24 g/mol
Exact Mass257.11
IUPAC Nameacetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
SMILESCC(=O)O.N.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C2H4O2.H3N/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);1H3
InChIKeySNSKUMZQFFNZFN-UHFFFAOYSA-N
XLogP-3.13
TPSA190.52 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.24
LogP ≤ 5-3.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
azane;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;hydrochloride
CID 162313091
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
bis(2-methylprop-2-enoic acid);2,3,4,5,6-pentahydroxyhexanal
CID 174462033
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal (CID 174736438) is acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal is CC(=O)O.N.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is SNSKUMZQFFNZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C2H4O2.H3N/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);1H3.
What are the key properties of acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal?
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 257.24 g/mol, XLogP of -3.13, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174736438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).