5-[4-(4-oxobutyl)phenyl]pentanal

C15H20O2 — CID 86059297

IUPAC5-[4-(4-oxobutyl)phenyl]pentanal
SMILESO=CCCCCc1ccc(CCCC=O)cc1
InChIInChI=1S/C15H20O2/c16-12-4-1-2-6-14-8-10-15(11-9-14)7-3-5-13-17/h8-13H,1-7H2
InChIKeyRQWBMYMMDHAYFT-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.12
Rot. Bonds9

About 5-[4-(4-oxobutyl)phenyl]pentanal

5-[4-(4-oxobutyl)phenyl]pentanal (PubChem CID 86059297) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 5-[4-(4-oxobutyl)phenyl]pentanal.

Molecular Properties

Compound Name5-[4-(4-oxobutyl)phenyl]pentanal
PubChem CID86059297
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name5-[4-(4-oxobutyl)phenyl]pentanal
SMILESO=CCCCCc1ccc(CCCC=O)cc1
InChIInChI=1S/C15H20O2/c16-12-4-1-2-6-14-8-10-15(11-9-14)7-3-5-13-17/h8-13H,1-7H2
InChIKeyRQWBMYMMDHAYFT-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.12
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'}

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Related Compounds

4-(4-methylphenyl)butanal
CID 12719282
5-(4-methylsulfanylphenyl)pentanal
CID 98014049
5-(4-diphenylphosphanylphenyl)pentanal
CID 12013218
5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal
CID 143082498
ethane;methanamine;11-phenylundecanal
CID 153398504
5-(3,4-difluorophenyl)pentanal
CID 82255703
11-(3,4-difluorophenyl)undecanal
CID 123357909
methane;4-phenylbutanal;4-phenylbutan-1-ol
CID 159284311
5-thiophen-3-ylpentanal
CID 15807672
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
5-(3-aminophenyl)pentanal
CID 54510654
4-(4-butan-2-yloxyphenyl)butanal
CID 88668941

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-oxobutyl)phenyl]pentanal?
The IUPAC name of 5-[4-(4-oxobutyl)phenyl]pentanal (CID 86059297) is 5-[4-(4-oxobutyl)phenyl]pentanal.
What is the SMILES notation for 5-[4-(4-oxobutyl)phenyl]pentanal?
The canonical SMILES for 5-[4-(4-oxobutyl)phenyl]pentanal is O=CCCCCc1ccc(CCCC=O)cc1.
What is the InChIKey of 5-[4-(4-oxobutyl)phenyl]pentanal?
The InChIKey is RQWBMYMMDHAYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c16-12-4-1-2-6-14-8-10-15(11-9-14)7-3-5-13-17/h8-13H,1-7H2.
What are the key properties of 5-[4-(4-oxobutyl)phenyl]pentanal?
5-[4-(4-oxobutyl)phenyl]pentanal has a molecular weight of 232.32 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-oxobutyl)phenyl]pentanal is sourced from PubChem (CID 86059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).