(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal

C10H18O8 — CID 155146670

IUPAC(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESC/C=C/C(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C4H6O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4(5)6/h1,3-6,8-12H,2H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyGLXMIUBSMXGKPR-ZPYUXNTASA-N
MW266.25 g/mol
LogP-2.73
Rot. Bonds6

About (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal

(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 155146670) has the molecular formula C10H18O8 and a molecular weight of 266.25 g/mol. Its IUPAC name is (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
PubChem CID155146670
Molecular FormulaC10H18O8
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESC/C=C/C(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C4H6O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4(5)6/h1,3-6,8-12H,2H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyGLXMIUBSMXGKPR-ZPYUXNTASA-N
XLogP-2.73
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.25
LogP ≤ 5-2.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
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
(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
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(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
2,3,4,5,6-pentahydroxyhexanal;prop-1-ene
CID 174814472
2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174905652

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal (CID 155146670) is (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal is C/C=C/C(=O)O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is GLXMIUBSMXGKPR-ZPYUXNTASA-N. The full InChI is InChI=1S/C6H12O6.C4H6O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4(5)6/h1,3-6,8-12H,2H2;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 266.25 g/mol, XLogP of -2.73, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 155146670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).