14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal

C33H39O2P — CID 71328578

IUPAC14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal
SMILESO=CCCCCCCCC=CCCCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39O2P/c34-28-20-9-7-5-3-1-2-4-6-8-13-21-30(35)29-36(31-22-14-10-15-23-31,32-24-16-11-17-25-32)33-26-18-12-19-27-33/h4,6,10-12,14-19,22-29H,1-3,5,7-9,13,20-21H2
InChIKeyXAKCWMJCXFBKJN-UHFFFAOYSA-N
MW498.65 g/mol
LogP7.01
Rot. Bonds16

About 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal

14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal (PubChem CID 71328578) has the molecular formula C33H39O2P and a molecular weight of 498.65 g/mol. Its IUPAC name is 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal.

Molecular Properties

Compound Name14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal
PubChem CID71328578
Molecular FormulaC33H39O2P
Molecular Weight498.65 g/mol
Exact Mass498.27
IUPAC Name14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal
SMILESO=CCCCCCCCC=CCCCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39O2P/c34-28-20-9-7-5-3-1-2-4-6-8-13-21-30(35)29-36(31-22-14-10-15-23-31,32-24-16-11-17-25-32)33-26-18-12-19-27-33/h4,6,10-12,14-19,22-29H,1-3,5,7-9,13,20-21H2
InChIKeyXAKCWMJCXFBKJN-UHFFFAOYSA-N
XLogP7.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-1-(triphenyl-lambda5-phosphanylidene)pentan-2-one
CID 12923548
6-hydroxy-1-(triphenyl-λ5-phosphanylidene)hexan-2-one
CID 11349379
dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 158101747
8-oxo-N-phenyloctanamide
CID 15739209
methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
CID 146120929
20-oxoicos-10-enyl benzoate
CID 168984683
6-oxo-N-phenylhexanamide
CID 19422082
1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one
CID 71324829
(E)-14-oxotetradec-9-enoic acid
CID 118354621
(E)-10-oxodec-4-enoic acid
CID 6365679
N-benzyl-6-oxohexanamide
CID 172715262
potassium 5-(triphenyl-λ5-phosphanylidene)pentanoate
CID 23669925

Frequently Asked Questions

What is the IUPAC name of 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal?
The IUPAC name of 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal (CID 71328578) is 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal.
What is the SMILES notation for 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal?
The canonical SMILES for 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal is O=CCCCCCCCC=CCCCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal?
The InChIKey is XAKCWMJCXFBKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39O2P/c34-28-20-9-7-5-3-1-2-4-6-8-13-21-30(35)29-36(31-22-14-10-15-23-31,32-24-16-11-17-25-32)33-26-18-12-19-27-33/h4,6,10-12,14-19,22-29H,1-3,5,7-9,13,20-21H2.
What are the key properties of 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal?
14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal has a molecular weight of 498.65 g/mol, XLogP of 7.01, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal is sourced from PubChem (CID 71328578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).