5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde

C26H26O5 — CID 87221690

IUPAC5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde
SMILESCCCCc1cc(Cc2ccc(O)c(C=O)c2)c(O)c(Cc2ccc(O)c(C=O)c2)c1
InChIInChI=1S/C26H26O5/c1-2-3-4-17-9-20(11-18-5-7-24(29)22(13-18)15-27)26(31)21(10-17)12-19-6-8-25(30)23(14-19)16-28/h5-10,13-16,29-31H,2-4,11-12H2,1H3
InChIKeyZXECALGMBISNKY-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.95
Rot. Bonds9

About 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde

5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde (PubChem CID 87221690) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde
PubChem CID87221690
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde
SMILESCCCCc1cc(Cc2ccc(O)c(C=O)c2)c(O)c(Cc2ccc(O)c(C=O)c2)c1
InChIInChI=1S/C26H26O5/c1-2-3-4-17-9-20(11-18-5-7-24(29)22(13-18)15-27)26(31)21(10-17)12-19-6-8-25(30)23(14-19)16-28/h5-10,13-16,29-31H,2-4,11-12H2,1H3
InChIKeyZXECALGMBISNKY-UHFFFAOYSA-N
XLogP4.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxy-5-propylphenyl]methyl]-2-hydroxybenzaldehyde
CID 87221764
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
5-hexadecyl-2-[(4-hydroxyphenyl)methyl]benzene-1,3-dicarbaldehyde
CID 174485603
2-hydroxy-5-(4-phenylbutyl)benzaldehyde
CID 166610719
4-butyl-2,5-dihydroxybenzaldehyde
CID 174681209
2-hydroxy-5-(2-oxopropyl)benzaldehyde
CID 130776393
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
5-butyl-2-fluorobenzaldehyde
CID 106659110
2,4-dipentylbenzaldehyde
CID 19008550
2,6-diethyl-4-pentylphenol
CID 66879488
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892

Frequently Asked Questions

What is the IUPAC name of 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde (CID 87221690) is 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde is CCCCc1cc(Cc2ccc(O)c(C=O)c2)c(O)c(Cc2ccc(O)c(C=O)c2)c1.
What is the InChIKey of 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde?
The InChIKey is ZXECALGMBISNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-2-3-4-17-9-20(11-18-5-7-24(29)22(13-18)15-27)26(31)21(10-17)12-19-6-8-25(30)23(14-19)16-28/h5-10,13-16,29-31H,2-4,11-12H2,1H3.
What are the key properties of 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde?
5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde has a molecular weight of 418.49 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 87221690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).