(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid

C6H6O4 — CID 101364163

IUPAC(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
SMILESO=[13C](O)/C=C/C=C/[13C](=O)O
InChIInChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+/i5+1,6+1
InChIKeyTXXHDPDFNKHHGW-HHPJXSJPSA-N
MW144.09 g/mol
LogP0.27
Rot. Bonds3

About (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid

(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid (PubChem CID 101364163) has the molecular formula C6H6O4 and a molecular weight of 144.09 g/mol. Its IUPAC name is (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
PubChem CID101364163
Molecular FormulaC6H6O4
Molecular Weight144.09 g/mol
Exact Mass144.03
IUPAC Name(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
SMILESO=[13C](O)/C=C/C=C/[13C](=O)O
InChIInChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+/i5+1,6+1
InChIKeyTXXHDPDFNKHHGW-HHPJXSJPSA-N
XLogP0.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.09
LogP ≤ 50.27
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

hexa-2,4-dienedioic acid
CID 310
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2Z,4Z)-6-hydroxyhepta-2,4,6-trienoic acid
CID 88992940
6-oxohepta-2,4-dienedioic acid
CID 54423435
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid
CID 101066529
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium
CID 102098787
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid?
The IUPAC name of (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid (CID 101364163) is (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid.
What is the SMILES notation for (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid?
The canonical SMILES for (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid is O=[13C](O)/C=C/C=C/[13C](=O)O.
What is the InChIKey of (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid?
The InChIKey is TXXHDPDFNKHHGW-HHPJXSJPSA-N. The full InChI is InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+/i5+1,6+1.
What are the key properties of (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid?
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid has a molecular weight of 144.09 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid is sourced from PubChem (CID 101364163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).