4-oxo-3-(4-propylphenyl)hexanal

C15H20O2 — CID 87701330

IUPAC4-oxo-3-(4-propylphenyl)hexanal
SMILESCCCc1ccc(C(CC=O)C(=O)CC)cc1
InChIInChI=1S/C15H20O2/c1-3-5-12-6-8-13(9-7-12)14(10-11-16)15(17)4-2/h6-9,11,14H,3-5,10H2,1-2H3
InChIKeyFQNYCQAVYMEFFB-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.29
Rot. Bonds7

About 4-oxo-3-(4-propylphenyl)hexanal

4-oxo-3-(4-propylphenyl)hexanal (PubChem CID 87701330) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-oxo-3-(4-propylphenyl)hexanal.

Molecular Properties

Compound Name4-oxo-3-(4-propylphenyl)hexanal
PubChem CID87701330
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name4-oxo-3-(4-propylphenyl)hexanal
SMILESCCCc1ccc(C(CC=O)C(=O)CC)cc1
InChIInChI=1S/C15H20O2/c1-3-5-12-6-8-13(9-7-12)14(10-11-16)15(17)4-2/h6-9,11,14H,3-5,10H2,1-2H3
InChIKeyFQNYCQAVYMEFFB-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-oxo-6-(4-propan-2-ylphenyl)-3-(4-propylphenyl)hexanal
CID 175130085
6-(4-aminophenyl)-4-oxo-3-phenylhexanal
CID 57268469
2-(4-propylphenyl)propanoic acid
CID 14880971
2-amino-2-(4-propylphenyl)acetamide
CID 116850738
1-(4-propylphenyl)propan-2-one
CID 82490574
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
2-methyl-3-(4-propylphenyl)butanoic acid
CID 79730190
1-(4-propylphenyl)prop-2-en-1-ol
CID 83635929
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
methyl 2-(4-propylphenyl)propanoate
CID 62801402
1,2-bis(4-propylphenyl)ethane-1,2-dithiol
CID 101102622
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(4-propylphenyl)hexanal?
The IUPAC name of 4-oxo-3-(4-propylphenyl)hexanal (CID 87701330) is 4-oxo-3-(4-propylphenyl)hexanal.
What is the SMILES notation for 4-oxo-3-(4-propylphenyl)hexanal?
The canonical SMILES for 4-oxo-3-(4-propylphenyl)hexanal is CCCc1ccc(C(CC=O)C(=O)CC)cc1.
What is the InChIKey of 4-oxo-3-(4-propylphenyl)hexanal?
The InChIKey is FQNYCQAVYMEFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-5-12-6-8-13(9-7-12)14(10-11-16)15(17)4-2/h6-9,11,14H,3-5,10H2,1-2H3.
What are the key properties of 4-oxo-3-(4-propylphenyl)hexanal?
4-oxo-3-(4-propylphenyl)hexanal has a molecular weight of 232.32 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(4-propylphenyl)hexanal is sourced from PubChem (CID 87701330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).