bis((2E,4E)-hexa-2,4-dienoic acid);hydrate

C12H18O5 — CID 175549543

IUPACbis((2E,4E)-hexa-2,4-dienoic acid);hydrate
SMILESC/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)O.O
InChIInChI=1S/2C6H8O2.H2O/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);1H2/b2*3-2+,5-4+;
InChIKeyAYIVOAYPNRHICD-RJNTXXOISA-N
MW242.27 g/mol
LogP1.58
Rot. Bonds4

About bis((2E,4E)-hexa-2,4-dienoic acid);hydrate

bis((2E,4E)-hexa-2,4-dienoic acid);hydrate (PubChem CID 175549543) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is bis((2E,4E)-hexa-2,4-dienoic acid);hydrate.

Molecular Properties

Compound Namebis((2E,4E)-hexa-2,4-dienoic acid);hydrate
PubChem CID175549543
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namebis((2E,4E)-hexa-2,4-dienoic acid);hydrate
SMILESC/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)O.O
InChIInChI=1S/2C6H8O2.H2O/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);1H2/b2*3-2+,5-4+;
InChIKeyAYIVOAYPNRHICD-RJNTXXOISA-N
XLogP1.58
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
benzene;hexa-2,4-dienoic acid
CID 173310837
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331

Frequently Asked Questions

What is the IUPAC name of bis((2E,4E)-hexa-2,4-dienoic acid);hydrate?
The IUPAC name of bis((2E,4E)-hexa-2,4-dienoic acid);hydrate (CID 175549543) is bis((2E,4E)-hexa-2,4-dienoic acid);hydrate.
What is the SMILES notation for bis((2E,4E)-hexa-2,4-dienoic acid);hydrate?
The canonical SMILES for bis((2E,4E)-hexa-2,4-dienoic acid);hydrate is C/C=C/C=C/C(=O)O.C/C=C/C=C/C(=O)O.O.
What is the InChIKey of bis((2E,4E)-hexa-2,4-dienoic acid);hydrate?
The InChIKey is AYIVOAYPNRHICD-RJNTXXOISA-N. The full InChI is InChI=1S/2C6H8O2.H2O/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);1H2/b2*3-2+,5-4+;.
What are the key properties of bis((2E,4E)-hexa-2,4-dienoic acid);hydrate?
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate has a molecular weight of 242.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2E,4E)-hexa-2,4-dienoic acid);hydrate is sourced from PubChem (CID 175549543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).