2-hexa-2,4-dienoyloxyacetic acid

C8H10O4 — CID 90794032

IUPAC2-hexa-2,4-dienoyloxyacetic acid
SMILESCC=CC=CC(=O)OCC(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-5-8(11)12-6-7(9)10/h2-5H,6H2,1H3,(H,9,10)
InChIKeyUAZXHFPZLATACR-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds4

About 2-hexa-2,4-dienoyloxyacetic acid

2-hexa-2,4-dienoyloxyacetic acid (PubChem CID 90794032) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-hexa-2,4-dienoyloxyacetic acid.

Molecular Properties

Compound Name2-hexa-2,4-dienoyloxyacetic acid
PubChem CID90794032
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-hexa-2,4-dienoyloxyacetic acid
SMILESCC=CC=CC(=O)OCC(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-5-8(11)12-6-7(9)10/h2-5H,6H2,1H3,(H,9,10)
InChIKeyUAZXHFPZLATACR-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
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

2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
CID 141046794
carboxy (2E,4E)-hexa-2,4-dienoate;cerium
CID 175593072
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020916
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525234

Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-dienoyloxyacetic acid?
The IUPAC name of 2-hexa-2,4-dienoyloxyacetic acid (CID 90794032) is 2-hexa-2,4-dienoyloxyacetic acid.
What is the SMILES notation for 2-hexa-2,4-dienoyloxyacetic acid?
The canonical SMILES for 2-hexa-2,4-dienoyloxyacetic acid is CC=CC=CC(=O)OCC(=O)O.
What is the InChIKey of 2-hexa-2,4-dienoyloxyacetic acid?
The InChIKey is UAZXHFPZLATACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-3-4-5-8(11)12-6-7(9)10/h2-5H,6H2,1H3,(H,9,10).
What are the key properties of 2-hexa-2,4-dienoyloxyacetic acid?
2-hexa-2,4-dienoyloxyacetic acid has a molecular weight of 170.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-dienoyloxyacetic acid is sourced from PubChem (CID 90794032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).