(E)-octacos-19-enal

C28H54O — CID 25245229

IUPAC(E)-octacos-19-enal
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C28H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h9-10,28H,2-8,11-27H2,1H3/b10-9+
InChIKeyOQRCYPXTYUJJMF-MDZDMXLPSA-N
MW406.74 g/mol
LogP10.12
Rot. Bonds25

About (E)-octacos-19-enal

(E)-octacos-19-enal (PubChem CID 25245229) has the molecular formula C28H54O and a molecular weight of 406.74 g/mol. Its IUPAC name is (E)-octacos-19-enal.

Molecular Properties

Compound Name(E)-octacos-19-enal
PubChem CID25245229
Molecular FormulaC28H54O
Molecular Weight406.74 g/mol
Exact Mass406.42
IUPAC Name(E)-octacos-19-enal
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C28H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h9-10,28H,2-8,11-27H2,1H3/b10-9+
InChIKeyOQRCYPXTYUJJMF-MDZDMXLPSA-N
XLogP10.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 510.12
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-tetradec-7-enal
CID 5283367
tetracos-11-enal
CID 173212441
(E)-hexacos-17-enal
CID 20847611
(Z)-tetradec-8-enal
CID 6430188
(E)-heptadec-6-enal
CID 122214705
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
(6E,12E)-octadeca-6,12-dienal
CID 10220937
(E)-octadec-13-enal
CID 5367670
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
hexadeca-7,11-dienal
CID 543335
decanal;decane
CID 157361056

Frequently Asked Questions

What is the IUPAC name of (E)-octacos-19-enal?
The IUPAC name of (E)-octacos-19-enal (CID 25245229) is (E)-octacos-19-enal.
What is the SMILES notation for (E)-octacos-19-enal?
The canonical SMILES for (E)-octacos-19-enal is CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC=O.
What is the InChIKey of (E)-octacos-19-enal?
The InChIKey is OQRCYPXTYUJJMF-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h9-10,28H,2-8,11-27H2,1H3/b10-9+.
What are the key properties of (E)-octacos-19-enal?
(E)-octacos-19-enal has a molecular weight of 406.74 g/mol, XLogP of 10.12, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octacos-19-enal is sourced from PubChem (CID 25245229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).