5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde

C22H36O3 — CID 123565509

IUPAC5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde
SMILESCCCCCCC=CCCCCCCCCOCc1ccc(C=O)o1
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20-22-17-16-21(19-23)25-22/h7-8,16-17,19H,2-6,9-15,18,20H2,1H3
InChIKeyYUMWBXNRZQNWJK-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.87
Rot. Bonds17

About 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde

5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde (PubChem CID 123565509) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde
PubChem CID123565509
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde
SMILESCCCCCCC=CCCCCCCCCOCc1ccc(C=O)o1
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20-22-17-16-21(19-23)25-22/h7-8,16-17,19H,2-6,9-15,18,20H2,1H3
InChIKeyYUMWBXNRZQNWJK-UHFFFAOYSA-N
XLogP6.87
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.87
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-(octadeca-9,12,15-trienoxymethyl)furan-2-carbaldehyde
CID 90788991
2-(decoxymethyl)-5-ethenylfuran
CID 158934366
5-(16-methylheptadecoxymethyl)furan-2-carbaldehyde
CID 87453536
2-[[5-(decoxymethyl)furan-2-yl]methylideneamino]acetic acid
CID 140702571
2-methyl-5-(octoxymethyl)furan
CID 21314380
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid
CID 168891155
2-[[5-(decoxymethyl)furan-2-yl]methyl]-3-oxopropanoic acid;methanol
CID 168891159
[5-(hexoxymethyl)furan-2-yl]methyl-trimethylazanium iodide
CID 118173209
(Z)-1-butoxyheptadec-8-ene
CID 87205101

Frequently Asked Questions

What is the IUPAC name of 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde?
The IUPAC name of 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde (CID 123565509) is 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde is CCCCCCC=CCCCCCCCCOCc1ccc(C=O)o1.
What is the InChIKey of 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde?
The InChIKey is YUMWBXNRZQNWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20-22-17-16-21(19-23)25-22/h7-8,16-17,19H,2-6,9-15,18,20H2,1H3.
What are the key properties of 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde?
5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde has a molecular weight of 348.53 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde is sourced from PubChem (CID 123565509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).