2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal

C11H20O8 — CID 174905652

IUPAC2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCC=C(C)C(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C5H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-4(2)5(6)7/h1,3-6,8-12H,2H2;3H,1-2H3,(H,6,7)
InChIKeyGNZOTFMMWFMSQZ-UHFFFAOYSA-N
MW280.27 g/mol
LogP-2.34
Rot. Bonds6

About 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal

2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174905652) has the molecular formula C11H20O8 and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
PubChem CID174905652
Molecular FormulaC11H20O8
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCC=C(C)C(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C5H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-4(2)5(6)7/h1,3-6,8-12H,2H2;3H,1-2H3,(H,6,7)
InChIKeyGNZOTFMMWFMSQZ-UHFFFAOYSA-N
XLogP-2.34
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.27
LogP ≤ 5-2.34
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

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
bis(2-methylprop-2-enoic acid);2,3,4,5,6-pentahydroxyhexanal
CID 174462033
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(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
(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
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal (CID 174905652) is 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal is CC=C(C)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is GNZOTFMMWFMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C5H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-3-4(2)5(6)7/h1,3-6,8-12H,2H2;3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 280.27 g/mol, XLogP of -2.34, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174905652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).