(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol

C12H22O8 — CID 175030323

IUPAC(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
SMILESC/C=C/C=C/C(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C6H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4-5-6(7)8/h3-12H,1-2H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyFARIARTWUMPGPX-PLKIVWSFSA-N
MW294.30 g/mol
LogP-2.38
Rot. Bonds7

About (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol

(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol (PubChem CID 175030323) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
PubChem CID175030323
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol
SMILESC/C=C/C=C/C(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C6H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4-5-6(7)8/h3-12H,1-2H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyFARIARTWUMPGPX-PLKIVWSFSA-N
XLogP-2.38
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.30
LogP ≤ 5-2.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-aminohexane-1,2,3,4,5-pentol;(2E,4E)-hexa-2,4-dienoic acid
CID 175332080
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
CID 158193254
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(E)-but-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 155146670
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
2,3-dihydroxybutanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
CID 88536237

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol (CID 175030323) is (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol is C/C=C/C=C/C(=O)O.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol?
The InChIKey is FARIARTWUMPGPX-PLKIVWSFSA-N. The full InChI is InChI=1S/C6H14O6.C6H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4-5-6(7)8/h3-12H,1-2H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol?
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol has a molecular weight of 294.30 g/mol, XLogP of -2.38, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 175030323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).