4-hexan-3-ylbenzaldehyde

C13H18O — CID 142249319

IUPAC4-hexan-3-ylbenzaldehyde
SMILESCCCC(CC)c1ccc(C=O)cc1
InChIInChI=1S/C13H18O/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13/h6-10,12H,3-5H2,1-2H3
InChIKeyADLJFRSETSMBLP-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.79
Rot. Bonds5

About 4-hexan-3-ylbenzaldehyde

4-hexan-3-ylbenzaldehyde (PubChem CID 142249319) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-hexan-3-ylbenzaldehyde.

Molecular Properties

Compound Name4-hexan-3-ylbenzaldehyde
PubChem CID142249319
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-hexan-3-ylbenzaldehyde
SMILESCCCC(CC)c1ccc(C=O)cc1
InChIInChI=1S/C13H18O/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13/h6-10,12H,3-5H2,1-2H3
InChIKeyADLJFRSETSMBLP-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-dodecan-3-ylbenzaldehyde
CID 57123935
4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene
CID 157461357
4-hexan-3-ylbenzenethiol
CID 69434915
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
4-dodec-1-en-5-ylbenzaldehyde
CID 142767479
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
4-propan-2-ylbenzaldehyde
CID 326
4-(4-aminophenyl)hexanal
CID 54258952
4-dodec-1-en-3-ylbenzaldehyde
CID 142770295
5-(4-methylphenyl)heptanal
CID 3023975
(2Z,4Z)-2-(4-hexan-3-ylphenyl)hexa-2,4-dien-1-ol
CID 144597359
2-(4-formylphenyl)octanoic acid
CID 141188733

Frequently Asked Questions

What is the IUPAC name of 4-hexan-3-ylbenzaldehyde?
The IUPAC name of 4-hexan-3-ylbenzaldehyde (CID 142249319) is 4-hexan-3-ylbenzaldehyde.
What is the SMILES notation for 4-hexan-3-ylbenzaldehyde?
The canonical SMILES for 4-hexan-3-ylbenzaldehyde is CCCC(CC)c1ccc(C=O)cc1.
What is the InChIKey of 4-hexan-3-ylbenzaldehyde?
The InChIKey is ADLJFRSETSMBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13/h6-10,12H,3-5H2,1-2H3.
What are the key properties of 4-hexan-3-ylbenzaldehyde?
4-hexan-3-ylbenzaldehyde has a molecular weight of 190.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-3-ylbenzaldehyde is sourced from PubChem (CID 142249319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).