2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol

C36H54O4 — CID 59653782

IUPAC2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol
SMILESCCCC(c1cc(CCCO)cc(C2(C)CCCCC2)c1O)c1cc(CCCO)cc(C2(C)CCCCC2)c1O
InChIInChI=1S/C36H54O4/c1-4-13-28(29-22-26(14-11-20-37)24-31(33(29)39)35(2)16-7-5-8-17-35)30-23-27(15-12-21-38)25-32(34(30)40)36(3)18-9-6-10-19-36/h22-25,28,37-40H,4-21H2,1-3H3
InChIKeyTYPZAAZQHNOUOE-UHFFFAOYSA-N
MW550.82 g/mol
LogP8.32
Rot. Bonds12

About 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol

2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol (PubChem CID 59653782) has the molecular formula C36H54O4 and a molecular weight of 550.82 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol.

Molecular Properties

Compound Name2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol
PubChem CID59653782
Molecular FormulaC36H54O4
Molecular Weight550.82 g/mol
Exact Mass550.40
IUPAC Name2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol
SMILESCCCC(c1cc(CCCO)cc(C2(C)CCCCC2)c1O)c1cc(CCCO)cc(C2(C)CCCCC2)c1O
InChIInChI=1S/C36H54O4/c1-4-13-28(29-22-26(14-11-20-37)24-31(33(29)39)35(2)16-7-5-8-17-35)30-23-27(15-12-21-38)25-32(34(30)40)36(3)18-9-6-10-19-36/h22-25,28,37-40H,4-21H2,1-3H3
InChIKeyTYPZAAZQHNOUOE-UHFFFAOYSA-N
XLogP8.32
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol
CID 21020964
2-[cyclohexyl-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]methyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol;2-[cyclohexyl-[2-hydroxy-5-(3-hydroxypropyl)-3-methylphenyl]methyl]-4-(3-hydroxypropyl)-6-methylphenol
CID 90753781
4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]-2-methylpropyl]-6-(1-methylcyclopentyl)phenol
CID 23520892
2-[chloro-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclopentyl)phenyl]methyl]-4-(2-hydroxyethyl)-6-(1-methylcyclopentyl)phenol
CID 89351448
2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol
CID 59837202
2-[1-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]propyl]-4-methyl-6-(1-methylcyclohexyl)phenol
CID 87985797
2-butyl-4-methyl-6-(1-methylcyclohexyl)phenol
CID 170673548
2-[cyclohexyl-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]methyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]ethyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol;2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(2-methylbutan-2-yl)phenyl]propyl]-4-(3-hydroxypropyl)-6-(2-methylbutan-2-yl)phenol
CID 158460153
4-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]butanoic acid
CID 139839105
2-[3-ethyl-4-methoxy-5-(1-methylcyclohexyl)phenyl]ethanol
CID 21199814
2,4-dimethyl-6-(1-methylcyclohexyl)phenol
CID 6485
4-(2-aminoethyl)-2-[1-[5-(2-aminoethyl)-3-tert-butyl-2-hydroxyphenyl]butyl]-6-tert-butylphenol
CID 139990799

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol?
The IUPAC name of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol (CID 59653782) is 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol.
What is the SMILES notation for 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol?
The canonical SMILES for 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol is CCCC(c1cc(CCCO)cc(C2(C)CCCCC2)c1O)c1cc(CCCO)cc(C2(C)CCCCC2)c1O.
What is the InChIKey of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol?
The InChIKey is TYPZAAZQHNOUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O4/c1-4-13-28(29-22-26(14-11-20-37)24-31(33(29)39)35(2)16-7-5-8-17-35)30-23-27(15-12-21-38)25-32(34(30)40)36(3)18-9-6-10-19-36/h22-25,28,37-40H,4-21H2,1-3H3.
What are the key properties of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol?
2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol has a molecular weight of 550.82 g/mol, XLogP of 8.32, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-(1-methylcyclohexyl)phenyl]butyl]-4-(3-hydroxypropyl)-6-(1-methylcyclohexyl)phenol is sourced from PubChem (CID 59653782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).