ethanol;(2E,4E)-hexa-2,4-dienedioic acid

C8H12O5 — CID 174832152

IUPACethanol;(2E,4E)-hexa-2,4-dienedioic acid
SMILESCCO.O=C(O)/C=C/C=C/C(=O)O
InChIInChI=1S/C6H6O4.C2H6O/c7-5(8)3-1-2-4-6(9)10;1-2-3/h1-4H,(H,7,8)(H,9,10);3H,2H2,1H3/b3-1+,4-2+;
InChIKeyHHCAEYBOMATBNS-LMFJUDGVSA-N
MW188.18 g/mol
LogP0.27
Rot. Bonds3

About ethanol;(2E,4E)-hexa-2,4-dienedioic acid

ethanol;(2E,4E)-hexa-2,4-dienedioic acid (PubChem CID 174832152) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is ethanol;(2E,4E)-hexa-2,4-dienedioic acid.

Molecular Properties

Compound Nameethanol;(2E,4E)-hexa-2,4-dienedioic acid
PubChem CID174832152
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Nameethanol;(2E,4E)-hexa-2,4-dienedioic acid
SMILESCCO.O=C(O)/C=C/C=C/C(=O)O
InChIInChI=1S/C6H6O4.C2H6O/c7-5(8)3-1-2-4-6(9)10;1-2-3/h1-4H,(H,7,8)(H,9,10);3H,2H2,1H3/b3-1+,4-2+;
InChIKeyHHCAEYBOMATBNS-LMFJUDGVSA-N
XLogP0.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
5-methoxypenta-2,4-dienoic acid
CID 54531073
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
benzoic acid;ethanol;hexa-2,4-dienoic acid
CID 173357087
deca-2,4,7-trienoic acid
CID 54400863
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
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

Frequently Asked Questions

What is the IUPAC name of ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
The IUPAC name of ethanol;(2E,4E)-hexa-2,4-dienedioic acid (CID 174832152) is ethanol;(2E,4E)-hexa-2,4-dienedioic acid.
What is the SMILES notation for ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
The canonical SMILES for ethanol;(2E,4E)-hexa-2,4-dienedioic acid is CCO.O=C(O)/C=C/C=C/C(=O)O.
What is the InChIKey of ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
The InChIKey is HHCAEYBOMATBNS-LMFJUDGVSA-N. The full InChI is InChI=1S/C6H6O4.C2H6O/c7-5(8)3-1-2-4-6(9)10;1-2-3/h1-4H,(H,7,8)(H,9,10);3H,2H2,1H3/b3-1+,4-2+;.
What are the key properties of ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
ethanol;(2E,4E)-hexa-2,4-dienedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(2E,4E)-hexa-2,4-dienedioic acid is sourced from PubChem (CID 174832152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).