2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol

C49H68O2 — CID 67804775

IUPAC2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol
SMILESCCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(C(CC)c3ccccc3)c2O)c(O)c(C(CC)c2ccccc2)c1
InChIInChI=1S/C49H68O2/c1-5-9-11-13-15-17-21-27-38-33-42(48(50)46(35-38)44(7-3)40-29-23-19-24-30-40)37-43-34-39(28-22-18-16-14-12-10-6-2)36-47(49(43)51)45(8-4)41-31-25-20-26-32-41/h19-20,23-26,29-36,44-45,50-51H,5-18,21-22,27-28,37H2,1-4H3
InChIKeyYTSZPHNSKIKVRE-UHFFFAOYSA-N
MW689.08 g/mol
LogP14.36
Rot. Bonds24

About 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol

2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol (PubChem CID 67804775) has the molecular formula C49H68O2 and a molecular weight of 689.08 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol
PubChem CID67804775
Molecular FormulaC49H68O2
Molecular Weight689.08 g/mol
Exact Mass688.52
IUPAC Name2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol
SMILESCCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(C(CC)c3ccccc3)c2O)c(O)c(C(CC)c2ccccc2)c1
InChIInChI=1S/C49H68O2/c1-5-9-11-13-15-17-21-27-38-33-42(48(50)46(35-38)44(7-3)40-29-23-19-24-30-40)37-43-34-39(28-22-18-16-14-12-10-6-2)36-47(49(43)51)45(8-4)41-31-25-20-26-32-41/h19-20,23-26,29-36,44-45,50-51H,5-18,21-22,27-28,37H2,1-4H3
InChIKeyYTSZPHNSKIKVRE-UHFFFAOYSA-N
XLogP14.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.08
LogP ≤ 514.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol
CID 150512655
4-icosyl-2,6-bis(1-phenylethyl)phenol
CID 70441667
2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
CID 118909015
2,4,6-triheptylphenol
CID 139692303
2,6-bis(2-methylpropyl)-4-nonylphenol
CID 126622784
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69387521
4-[1-[4-hydroxy-3,5-bis(1-phenylpropyl)phenyl]ethyl]-2,6-bis(1-phenylpropyl)phenol
CID 71369615
4-butyl-2,6-didodecylphenol
CID 66619638
2,4-dihexyl-1-(2-phenylpropyl)benzene
CID 141434142
hexylbenzene;hydrogen peroxide
CID 90001206
1-benzyl-3,5-dioctylbenzene
CID 22920470

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol?
The IUPAC name of 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol (CID 67804775) is 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol?
The canonical SMILES for 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol is CCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(C(CC)c3ccccc3)c2O)c(O)c(C(CC)c2ccccc2)c1.
What is the InChIKey of 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol?
The InChIKey is YTSZPHNSKIKVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68O2/c1-5-9-11-13-15-17-21-27-38-33-42(48(50)46(35-38)44(7-3)40-29-23-19-24-30-40)37-43-34-39(28-22-18-16-14-12-10-6-2)36-47(49(43)51)45(8-4)41-31-25-20-26-32-41/h19-20,23-26,29-36,44-45,50-51H,5-18,21-22,27-28,37H2,1-4H3.
What are the key properties of 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol?
2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol has a molecular weight of 689.08 g/mol, XLogP of 14.36, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol is sourced from PubChem (CID 67804775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).