4-(1-hydroxyhexyl)benzaldehyde

C13H18O2 — CID 22246899

IUPAC4-(1-hydroxyhexyl)benzaldehyde
SMILESCCCCCC(O)c1ccc(C=O)cc1
InChIInChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-10,13,15H,2-5H2,1H3
InChIKeyLTUJXLIIGGUQBJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.11
Rot. Bonds6

About 4-(1-hydroxyhexyl)benzaldehyde

4-(1-hydroxyhexyl)benzaldehyde (PubChem CID 22246899) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(1-hydroxyhexyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-hydroxyhexyl)benzaldehyde
PubChem CID22246899
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(1-hydroxyhexyl)benzaldehyde
SMILESCCCCCC(O)c1ccc(C=O)cc1
InChIInChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-10,13,15H,2-5H2,1H3
InChIKeyLTUJXLIIGGUQBJ-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-dodecan-3-ylbenzaldehyde
CID 57123935
2-(4-formylphenyl)octanoic acid
CID 141188733
5-(4-formylphenyl)-5-hydroxypentanoic acid
CID 87602179
4-(3-bromo-1-hydroxypropyl)benzaldehyde
CID 141472310
4-dodec-1-en-3-ylbenzaldehyde
CID 142770295
4-(1-hydroxytridecyl)phenol
CID 57120972
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyhexyl)benzaldehyde?
The IUPAC name of 4-(1-hydroxyhexyl)benzaldehyde (CID 22246899) is 4-(1-hydroxyhexyl)benzaldehyde.
What is the SMILES notation for 4-(1-hydroxyhexyl)benzaldehyde?
The canonical SMILES for 4-(1-hydroxyhexyl)benzaldehyde is CCCCCC(O)c1ccc(C=O)cc1.
What is the InChIKey of 4-(1-hydroxyhexyl)benzaldehyde?
The InChIKey is LTUJXLIIGGUQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-10,13,15H,2-5H2,1H3.
What are the key properties of 4-(1-hydroxyhexyl)benzaldehyde?
4-(1-hydroxyhexyl)benzaldehyde has a molecular weight of 206.28 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyhexyl)benzaldehyde is sourced from PubChem (CID 22246899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).