5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde

C31H44O3 — CID 174485603

IUPAC5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde
SMILESCCCCCCCCCCCCCCCCc1cc(C=O)c(Cc2ccc(O)cc2)c(C=O)c1
InChIInChI=1S/C31H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-21-28(24-32)31(29(22-27)25-33)23-26-17-19-30(34)20-18-26/h17-22,24-25,34H,2-16,23H2,1H3
InChIKeyISYNTJVFBSUJGD-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.63
Rot. Bonds19

About 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde

5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde (PubChem CID 174485603) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde
PubChem CID174485603
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde
SMILESCCCCCCCCCCCCCCCCc1cc(C=O)c(Cc2ccc(O)cc2)c(C=O)c1
InChIInChI=1S/C31H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-21-28(24-32)31(29(22-27)25-33)23-26-17-19-30(34)20-18-26/h17-22,24-25,34H,2-16,23H2,1H3
InChIKeyISYNTJVFBSUJGD-UHFFFAOYSA-N
XLogP8.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.63
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

magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
barium(2+);hydride;4-nonylphenol
CID 173156845
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
tris(4-nonylphenol);phosphoric acid
CID 71361187
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde (CID 174485603) is 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde is CCCCCCCCCCCCCCCCc1cc(C=O)c(Cc2ccc(O)cc2)c(C=O)c1.
What is the InChIKey of 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde?
The InChIKey is ISYNTJVFBSUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-21-28(24-32)31(29(22-27)25-33)23-26-17-19-30(34)20-18-26/h17-22,24-25,34H,2-16,23H2,1H3.
What are the key properties of 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde?
5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde has a molecular weight of 464.69 g/mol, XLogP of 8.63, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 174485603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).