icosa-2,4,6-trienal

C20H34O — CID 54359003

IUPACicosa-2,4,6-trienal
SMILESCCCCCCCCCCCCCC=CC=CC=CC=O
InChIInChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h14-20H,2-13H2,1H3
InChIKeyRJOZELFNNGEXQZ-UHFFFAOYSA-N
MW290.49 g/mol
LogP6.55
Rot. Bonds15

About icosa-2,4,6-trienal

icosa-2,4,6-trienal (PubChem CID 54359003) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is icosa-2,4,6-trienal.

Molecular Properties

Compound Nameicosa-2,4,6-trienal
PubChem CID54359003
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Nameicosa-2,4,6-trienal
SMILESCCCCCCCCCCCCCC=CC=CC=CC=O
InChIInChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h14-20H,2-13H2,1H3
InChIKeyRJOZELFNNGEXQZ-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-heptadeca-2,4-dienal
CID 167495571
(2E,4E)-dodeca-2,4-dienal
CID 5367530
(2Z)-deca-2,4-dienal
CID 87792972
deca-2,4-dienal;ethanol
CID 173139337
(E)-non-2-enal
CID 160680674
(E)-non-2-enal
CID 5283335
(E)-dec-2-enal
CID 5283345
dodec-2-enal;(E)-hex-2-enal
CID 159709120
pentadeca-2,7-dienal
CID 140791013
(22E)-heptatetraconta-22,24-diene
CID 56629131
(2Z,4E)-octadeca-2,4,6,15-tetraenal
CID 175749162
(5E,7E)-hexadeca-5,7-diene
CID 13032294

Frequently Asked Questions

What is the IUPAC name of icosa-2,4,6-trienal?
The IUPAC name of icosa-2,4,6-trienal (CID 54359003) is icosa-2,4,6-trienal.
What is the SMILES notation for icosa-2,4,6-trienal?
The canonical SMILES for icosa-2,4,6-trienal is CCCCCCCCCCCCCC=CC=CC=CC=O.
What is the InChIKey of icosa-2,4,6-trienal?
The InChIKey is RJOZELFNNGEXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h14-20H,2-13H2,1H3.
What are the key properties of icosa-2,4,6-trienal?
icosa-2,4,6-trienal has a molecular weight of 290.49 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-2,4,6-trienal is sourced from PubChem (CID 54359003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).