2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol

C33H52O4 — CID 118909015

IUPAC2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
SMILESCCCCCCCCCc1cc(CO)c(O)c(Cc2cc(CCCCCCCCC)cc(CO)c2O)c1
InChIInChI=1S/C33H52O4/c1-3-5-7-9-11-13-15-17-26-19-28(32(36)30(21-26)24-34)23-29-20-27(22-31(25-35)33(29)37)18-16-14-12-10-8-6-4-2/h19-22,34-37H,3-18,23-25H2,1-2H3
InChIKeyIEVJYAVYKMGJHE-UHFFFAOYSA-N
MW512.78 g/mol
LogP8.26
Rot. Bonds20

About 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol

2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol (PubChem CID 118909015) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
PubChem CID118909015
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Name2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
SMILESCCCCCCCCCc1cc(CO)c(O)c(Cc2cc(CCCCCCCCC)cc(CO)c2O)c1
InChIInChI=1S/C33H52O4/c1-3-5-7-9-11-13-15-17-26-19-28(32(36)30(21-26)24-34)23-29-20-27(22-31(25-35)33(29)37)18-16-14-12-10-8-6-4-2/h19-22,34-37H,3-18,23-25H2,1-2H3
InChIKeyIEVJYAVYKMGJHE-UHFFFAOYSA-N
XLogP8.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-triheptylphenol
CID 139692303
2-(hydroxymethyl)-4-octyl-6-sulfanylphenol
CID 71319391
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
4-butyl-2,6-didodecylphenol
CID 66619638
2,6-diethyl-4-pentylphenol
CID 66879488
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-(methylaminomethyl)-4,6-di(nonyl)phenol
CID 23346792
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2,6-bis(2-methylpropyl)-4-nonylphenol
CID 126622784
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
2-[[2-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-4,6-bis(hydroxymethyl)phenol
CID 18671164

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol?
The IUPAC name of 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol (CID 118909015) is 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol.
What is the SMILES notation for 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol?
The canonical SMILES for 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol is CCCCCCCCCc1cc(CO)c(O)c(Cc2cc(CCCCCCCCC)cc(CO)c2O)c1.
What is the InChIKey of 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol?
The InChIKey is IEVJYAVYKMGJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4/c1-3-5-7-9-11-13-15-17-26-19-28(32(36)30(21-26)24-34)23-29-20-27(22-31(25-35)33(29)37)18-16-14-12-10-8-6-4-2/h19-22,34-37H,3-18,23-25H2,1-2H3.
What are the key properties of 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol?
2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol has a molecular weight of 512.78 g/mol, XLogP of 8.26, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol is sourced from PubChem (CID 118909015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).