5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde

C24H36O3 — CID 90788991

IUPAC5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde
SMILESCCC=CCC=CCC=CCCCCCCCCOCc1ccc(C=O)o1
InChIInChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24/h3-4,6-7,9-10,18-19,21H,2,5,8,11-17,20,22H2,1H3
InChIKeyGWZITYHITMOTIK-UHFFFAOYSA-N
MW372.55 g/mol
LogP7.20
Rot. Bonds17

About 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde

5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde (PubChem CID 90788991) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde
PubChem CID90788991
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde
SMILESCCC=CCC=CCC=CCCCCCCCCOCc1ccc(C=O)o1
InChIInChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24/h3-4,6-7,9-10,18-19,21H,2,5,8,11-17,20,22H2,1H3
InChIKeyGWZITYHITMOTIK-UHFFFAOYSA-N
XLogP7.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde
CID 123565509
5-(16-methylheptadecoxymethyl)furan-2-carbaldehyde
CID 87453536
(3Z,6Z,9Z,12Z,15Z)-21-ethoxyhenicosa-3,6,9,12,15-pentaene
CID 89100561
2-(decoxymethyl)-5-ethenylfuran
CID 158934366
(E)-18-ethoxyoctadec-3-ene
CID 6437683
1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one
CID 22152437
[(12Z,15Z,18Z)-henicosa-12,15,18-trienoxy]phosphane
CID 59565827
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
2-methyl-5-(octoxymethyl)furan
CID 21314380
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
hexadeca-3,6,9-triene
CID 56627141

Frequently Asked Questions

What is the IUPAC name of 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde?
The IUPAC name of 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde (CID 90788991) is 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde is CCC=CCC=CCC=CCCCCCCCCOCc1ccc(C=O)o1.
What is the InChIKey of 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde?
The InChIKey is GWZITYHITMOTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24/h3-4,6-7,9-10,18-19,21H,2,5,8,11-17,20,22H2,1H3.
What are the key properties of 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde?
5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde has a molecular weight of 372.55 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde is sourced from PubChem (CID 90788991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).