henicosa-3,6,9,12,15,18-hexaenal

C21H30O — CID 123986237

IUPAChenicosa-3,6,9,12,15,18-hexaenal
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC=O
InChIInChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h3-4,6-7,9-10,12-13,15-16,18-19,21H,2,5,8,11,14,17,20H2,1H3
InChIKeyYFSLSYRPJFKICZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.27
Rot. Bonds13

About henicosa-3,6,9,12,15,18-hexaenal

henicosa-3,6,9,12,15,18-hexaenal (PubChem CID 123986237) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is henicosa-3,6,9,12,15,18-hexaenal.

Molecular Properties

Compound Namehenicosa-3,6,9,12,15,18-hexaenal
PubChem CID123986237
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Namehenicosa-3,6,9,12,15,18-hexaenal
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC=O
InChIInChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h3-4,6-7,9-10,12-13,15-16,18-19,21H,2,5,8,11,14,17,20H2,1H3
InChIKeyYFSLSYRPJFKICZ-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6Z)-nona-3,6-dienal
CID 5352808
(Z)-hex-3-enal
CID 162039404
pentadeca-3,6,9,12-tetraene
CID 123748490
docosa-4,8,12,15,19-pentaenal
CID 54481142
(Z)-6,6,6-trideuteriohex-3-enal
CID 10441654
(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenal
CID 10987375
(2E)-octa-2,5-dienal
CID 152586701
(2E,7Z)-deca-2,4,7-trienal
CID 86595204
(2Z,4Z,7Z)-deca-2,4,7-trienal
CID 146449298
(2E,4E,7E)-deca-2,4,7-trienal
CID 5283352
(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenal
CID 87856507
(2E,4E,8Z,11Z)-tetradeca-2,4,8,11-tetraenal
CID 10081647

Frequently Asked Questions

What is the IUPAC name of henicosa-3,6,9,12,15,18-hexaenal?
The IUPAC name of henicosa-3,6,9,12,15,18-hexaenal (CID 123986237) is henicosa-3,6,9,12,15,18-hexaenal.
What is the SMILES notation for henicosa-3,6,9,12,15,18-hexaenal?
The canonical SMILES for henicosa-3,6,9,12,15,18-hexaenal is CCC=CCC=CCC=CCC=CCC=CCC=CCC=O.
What is the InChIKey of henicosa-3,6,9,12,15,18-hexaenal?
The InChIKey is YFSLSYRPJFKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h3-4,6-7,9-10,12-13,15-16,18-19,21H,2,5,8,11,14,17,20H2,1H3.
What are the key properties of henicosa-3,6,9,12,15,18-hexaenal?
henicosa-3,6,9,12,15,18-hexaenal has a molecular weight of 298.47 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-3,6,9,12,15,18-hexaenal is sourced from PubChem (CID 123986237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).