3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde

C20H24O3 — CID 21288538

IUPAC3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde
SMILESCCCCCC(O)c1cccc(OCc2cccc(C=O)c2)c1
InChIInChI=1S/C20H24O3/c1-2-3-4-11-20(22)18-9-6-10-19(13-18)23-15-17-8-5-7-16(12-17)14-21/h5-10,12-14,20,22H,2-4,11,15H2,1H3
InChIKeyCYLDFPOCGIHIKR-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.69
Rot. Bonds9

About 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde

3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde (PubChem CID 21288538) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde
PubChem CID21288538
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde
SMILESCCCCCC(O)c1cccc(OCc2cccc(C=O)c2)c1
InChIInChI=1S/C20H24O3/c1-2-3-4-11-20(22)18-9-6-10-19(13-18)23-15-17-8-5-7-16(12-17)14-21/h5-10,12-14,20,22H,2-4,11,15H2,1H3
InChIKeyCYLDFPOCGIHIKR-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[[3-[methylamino(phenyl)methyl]phenoxy]methyl]benzaldehyde
CID 134357887
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
CID 21288508
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
2-methyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
CID 21288530
3-butoxybenzaldehyde;ethane
CID 91380350
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde?
The IUPAC name of 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde (CID 21288538) is 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde.
What is the SMILES notation for 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde?
The canonical SMILES for 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde is CCCCCC(O)c1cccc(OCc2cccc(C=O)c2)c1.
What is the InChIKey of 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde?
The InChIKey is CYLDFPOCGIHIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-3-4-11-20(22)18-9-6-10-19(13-18)23-15-17-8-5-7-16(12-17)14-21/h5-10,12-14,20,22H,2-4,11,15H2,1H3.
What are the key properties of 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde?
3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde has a molecular weight of 312.41 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-hydroxyhexyl)phenoxy]methyl]benzaldehyde is sourced from PubChem (CID 21288538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).