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

C33H48O4 — CID 21020964

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 Name: 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol
• PubChem CID: 21020964
• Molecular Formula: C33H48O4
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.36
• IUPAC Name: 4-(2-hydroxyethyl)-2-[1-[2-hydroxy-5-(2-hydroxyethyl)-3-(1-methylcyclohexyl)phenyl]propyl]-6-(1-methylcyclohexyl)phenol
• SMILES: CCC(c1cc(CCO)cc(C2(C)CCCCC2)c1O)c1cc(CCO)cc(C2(C)CCCCC2)c1O
• InChI: 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
• InChIKey: LNBCJYBZQVPLGD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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).