hexa-2,4-dienoic acid

C6H8O2 — CID 5251

IUPAChexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyWSWCOQWTEOXDQX-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.20
Rot. Bonds2

About hexa-2,4-dienoic acid

hexa-2,4-dienoic acid (PubChem CID 5251) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is hexa-2,4-dienoic acid.

Molecular Properties

Compound Namehexa-2,4-dienoic acid
PubChem CID5251
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namehexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyWSWCOQWTEOXDQX-UHFFFAOYSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Sorbic Acid
CID 643460
Potassium Sorbate
CID 23676745
Muconic Acid
CID 5356793
Crotonic Acid
CID 637090
Sodium Sorbate
CID 23665582
cis,cis-Muconic acid
CID 5280518
Potassium 2,4-hexadienoate
CID 23673839
Isocrotonic acid
CID 643792
2-Butenoic acid
CID 19499
Octa-2,4,6-trienoic acid
CID 5368831
(2Z,4E)-hexa-2,4-dienoic acid
CID 1549236
Penta-2,4-dienoic acid
CID 642034

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienoic acid?
The IUPAC name of hexa-2,4-dienoic acid (CID 5251) is hexa-2,4-dienoic acid.
What is the SMILES notation for hexa-2,4-dienoic acid?
The canonical SMILES for hexa-2,4-dienoic acid is CC=CC=CC(=O)O.
What is the InChIKey of hexa-2,4-dienoic acid?
The InChIKey is WSWCOQWTEOXDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8).
What are the key properties of hexa-2,4-dienoic acid?
hexa-2,4-dienoic acid has a molecular weight of 112.13 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienoic acid is sourced from PubChem (CID 5251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).