2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol

C32H48O4 — CID 21257857

IUPAC2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol
SMILESCCc1cc(C2(c3cc(CC)c(OCCO)c(CC)c3)CCCCCCC2)cc(CC)c1OCCO
InChIInChI=1S/C32H48O4/c1-5-24-20-28(21-25(6-2)30(24)35-18-16-33)32(14-12-10-9-11-13-15-32)29-22-26(7-3)31(36-19-17-34)27(8-4)23-29/h20-23,33-34H,5-19H2,1-4H3
InChIKeyKJLISYNBJVBOEU-UHFFFAOYSA-N
MW496.73 g/mol
LogP6.71
Rot. Bonds12

About 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol

2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol (PubChem CID 21257857) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol
PubChem CID21257857
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol
SMILESCCc1cc(C2(c3cc(CC)c(OCCO)c(CC)c3)CCCCCCC2)cc(CC)c1OCCO
InChIInChI=1S/C32H48O4/c1-5-24-20-28(21-25(6-2)30(24)35-18-16-33)32(14-12-10-9-11-13-15-32)29-22-26(7-3)31(36-19-17-34)27(8-4)23-29/h20-23,33-34H,5-19H2,1-4H3
InChIKeyKJLISYNBJVBOEU-UHFFFAOYSA-N
XLogP6.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol?
The IUPAC name of 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol (CID 21257857) is 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol.
What is the SMILES notation for 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol?
The canonical SMILES for 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol is CCc1cc(C2(c3cc(CC)c(OCCO)c(CC)c3)CCCCCCC2)cc(CC)c1OCCO.
What is the InChIKey of 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol?
The InChIKey is KJLISYNBJVBOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-5-24-20-28(21-25(6-2)30(24)35-18-16-33)32(14-12-10-9-11-13-15-32)29-22-26(7-3)31(36-19-17-34)27(8-4)23-29/h20-23,33-34H,5-19H2,1-4H3.
What are the key properties of 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol?
2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol has a molecular weight of 496.73 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3,5-diethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]-2,6-diethylphenoxy]ethanol is sourced from PubChem (CID 21257857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).