2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde

C23H36O5 — CID 21260827

IUPAC2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde
SMILESCCCCCCCCCCC(Oc1ccc(O)c(C=O)c1)OC1CCCCO1
InChIInChI=1S/C23H36O5/c1-2-3-4-5-6-7-8-9-13-23(28-22-12-10-11-16-26-22)27-20-14-15-21(25)19(17-20)18-24/h14-15,17-18,22-23,25H,2-13,16H2,1H3
InChIKeyAMUQGLDLVFTKAB-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.98
Rot. Bonds14

About 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde

2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde (PubChem CID 21260827) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde
PubChem CID21260827
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde
SMILESCCCCCCCCCCC(Oc1ccc(O)c(C=O)c1)OC1CCCCO1
InChIInChI=1S/C23H36O5/c1-2-3-4-5-6-7-8-9-13-23(28-22-12-10-11-16-26-22)27-20-14-15-21(25)19(17-20)18-24/h14-15,17-18,22-23,25H,2-13,16H2,1H3
InChIKeyAMUQGLDLVFTKAB-UHFFFAOYSA-N
XLogP5.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
CID 18433705
(4-nitrophenoxy)-[2-(oxan-2-yloxy)hexadecoxy]-dioxidophosphanium
CID 136794641
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol
CID 18662850
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
2-oct-1-en-3-yloxyoxane
CID 10727282
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde (CID 21260827) is 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde is CCCCCCCCCCC(Oc1ccc(O)c(C=O)c1)OC1CCCCO1.
What is the InChIKey of 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde?
The InChIKey is AMUQGLDLVFTKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-2-3-4-5-6-7-8-9-13-23(28-22-12-10-11-16-26-22)27-20-14-15-21(25)19(17-20)18-24/h14-15,17-18,22-23,25H,2-13,16H2,1H3.
What are the key properties of 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde?
2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde has a molecular weight of 392.54 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde is sourced from PubChem (CID 21260827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).