4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol

C33H48O4 — CID 21020964

IUPAC4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol
SMILESCCC(c1cc(CCO)cc(C2(C)CCCCC2)c1O)c1cc(CCO)cc(C2(C)CCCCC2)c1O
InChIInChI=1S/C33H48O4/c1-4-25(26-19-23(11-17-34)21-28(30(26)36)32(2)13-7-5-8-14-32)27-20-24(12-18-35)22-29(31(27)37)33(3)15-9-6-10-16-33/h19-22,25,34-37H,4-18H2,1-3H3
InChIKeyLNBCJYBZQVPLGD-UHFFFAOYSA-N
MW508.74 g/mol
LogP7.15
Rot. Bonds9

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

4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol (PubChem CID 21020964) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol
PubChem CID21020964
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol
SMILESCCC(c1cc(CCO)cc(C2(C)CCCCC2)c1O)c1cc(CCO)cc(C2(C)CCCCC2)c1O
InChIInChI=1S/C33H48O4/c1-4-25(26-19-23(11-17-34)21-28(30(26)36)32(2)13-7-5-8-14-32)27-20-24(12-18-35)22-29(31(27)37)33(3)15-9-6-10-16-33/h19-22,25,34-37H,4-18H2,1-3H3
InChIKeyLNBCJYBZQVPLGD-UHFFFAOYSA-N
XLogP7.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol?
The IUPAC name of 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol (CID 21020964) is 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol.
What is the SMILES notation for 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol?
The canonical SMILES for 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol is CCC(c1cc(CCO)cc(C2(C)CCCCC2)c1O)c1cc(CCO)cc(C2(C)CCCCC2)c1O.
What is the InChIKey of 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol?
The InChIKey is LNBCJYBZQVPLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-4-25(26-19-23(11-17-34)21-28(30(26)36)32(2)13-7-5-8-14-32)27-20-24(12-18-35)22-29(31(27)37)33(3)15-9-6-10-16-33/h19-22,25,34-37H,4-18H2,1-3H3.
What are the key properties of 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol?
4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol has a molecular weight of 508.74 g/mol, XLogP of 7.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol is sourced from PubChem (CID 21020964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).