2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol

C33H52O4 — CID 58863005

IUPAC2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(CCCCCO)cc(Cc2cc(CCCCCO)cc(C(C)(C)CC)c2O)c1O
InChIInChI=1S/C33H52O4/c1-7-32(3,4)28-21-24(15-11-9-13-17-34)19-26(30(28)36)23-27-20-25(16-12-10-14-18-35)22-29(31(27)37)33(5,6)8-2/h19-22,34-37H,7-18,23H2,1-6H3
InChIKeyNAILFISTIKAVPR-UHFFFAOYSA-N
MW512.78 g/mol
LogP7.47
Rot. Bonds16

About 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol

2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol (PubChem CID 58863005) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol
PubChem CID58863005
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Name2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(CCCCCO)cc(Cc2cc(CCCCCO)cc(C(C)(C)CC)c2O)c1O
InChIInChI=1S/C33H52O4/c1-7-32(3,4)28-21-24(15-11-9-13-17-34)19-26(30(28)36)23-27-20-25(16-12-10-14-18-35)22-29(31(27)37)33(5,6)8-2/h19-22,34-37H,7-18,23H2,1-6H3
InChIKeyNAILFISTIKAVPR-UHFFFAOYSA-N
XLogP7.47
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
4-[6-[4-hydroxy-3-methyl-5-(2-methylbutan-2-yl)phenyl]hexyl]-2-methyl-6-(2-methylbutan-2-yl)phenol
CID 19003417
2-ethyl-4-(3-hydroxypropyl)-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 22734661
2-butyl-4-hexyl-6-(2-methylpentan-2-yl)phenol
CID 154329920
2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
CID 118909015
2-[[2-hydroxy-5-(3-hydroxypropyl)-3-methylphenyl]methyl]-4-(3-hydroxypropyl)-6-methylphenol
CID 58863008
2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 139625942
2-hydroxyethyl 2-[3-ethyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetate
CID 54207072
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol
CID 59837202
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
2,4,6-triheptylphenol
CID 139692303

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol?
The IUPAC name of 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol (CID 58863005) is 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(CCCCCO)cc(Cc2cc(CCCCCO)cc(C(C)(C)CC)c2O)c1O.
What is the InChIKey of 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol?
The InChIKey is NAILFISTIKAVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4/c1-7-32(3,4)28-21-24(15-11-9-13-17-34)19-26(30(28)36)23-27-20-25(16-12-10-14-18-35)22-29(31(27)37)33(5,6)8-2/h19-22,34-37H,7-18,23H2,1-6H3.
What are the key properties of 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol?
2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol has a molecular weight of 512.78 g/mol, XLogP of 7.47, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(5-hydroxypentyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(5-hydroxypentyl)-6-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 58863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).