but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C10H16O10 — CID 159896498

IUPACbut-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)C=CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C4H4O4/c7-1-3(9)5(11)6(12)4(10)2-8;5-3(6)1-2-4(7)8/h1,3-6,8-12H,2H2;1-2H,(H,5,6)(H,7,8)/t3-,4+,5+,6+;/m0./s1
InChIKeyNVKFYEBSUJWAIF-BTVCFUMJSA-N
MW296.23 g/mol
LogP-3.67
Rot. Bonds7

About but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 159896498) has the molecular formula C10H16O10 and a molecular weight of 296.23 g/mol. Its IUPAC name is but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namebut-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID159896498
Molecular FormulaC10H16O10
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Namebut-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)C=CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C4H4O4/c7-1-3(9)5(11)6(12)4(10)2-8;5-3(6)1-2-4(7)8/h1,3-6,8-12H,2H2;1-2H,(H,5,6)(H,7,8)/t3-,4+,5+,6+;/m0./s1
InChIKeyNVKFYEBSUJWAIF-BTVCFUMJSA-N
XLogP-3.67
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.23
LogP ≤ 5-3.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

(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
(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 155146670
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
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
alumane;2,3,4,5,6-pentahydroxyhexanal
CID 174945571

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 159896498) is but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is O=C(O)C=CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is NVKFYEBSUJWAIF-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.C4H4O4/c7-1-3(9)5(11)6(12)4(10)2-8;5-3(6)1-2-4(7)8/h1,3-6,8-12H,2H2;1-2H,(H,5,6)(H,7,8)/t3-,4+,5+,6+;/m0./s1.
What are the key properties of but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 296.23 g/mol, XLogP of -3.67, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 159896498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).