hexa-2,4-dienedial

C6H6O2 — CID 18613

IUPAChexa-2,4-dienedial
SMILESO=CC=CC=CC=O
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H
InChIKeyNDCAAPXLWRAESY-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.50
Rot. Bonds3

About hexa-2,4-dienedial

hexa-2,4-dienedial (PubChem CID 18613) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is hexa-2,4-dienedial.

Molecular Properties

Compound Namehexa-2,4-dienedial
PubChem CID18613
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Namehexa-2,4-dienedial
SMILESO=CC=CC=CC=O
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H
InChIKeyNDCAAPXLWRAESY-UHFFFAOYSA-N
XLogP0.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Crotonaldehyde
CID 447466
2,4-Hexadienal
CID 637564
Crotonaldehyde, (2Z)-
CID 643950
2,4-Pentadienal
CID 5986428
Hexa-2,4-dienedial
CID 5283312
2,4,6-Octatrienal
CID 5283331
But-2-enal
CID 20138
Penta-2,4-dienal
CID 61208
Malealdehyde
CID 5323604
Fumaraldehyde
CID 5287477
2,4-hexadienal, (E,Z)-
CID 643949
2,4,6,8,10,12-Tetradecahexaenedial
CID 6440797

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienedial?
The IUPAC name of hexa-2,4-dienedial (CID 18613) is hexa-2,4-dienedial.
What is the SMILES notation for hexa-2,4-dienedial?
The canonical SMILES for hexa-2,4-dienedial is O=CC=CC=CC=O.
What is the InChIKey of hexa-2,4-dienedial?
The InChIKey is NDCAAPXLWRAESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H.
What are the key properties of hexa-2,4-dienedial?
hexa-2,4-dienedial has a molecular weight of 110.11 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienedial is sourced from PubChem (CID 18613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).